REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLFQNVSIAG LAHVDAPHTL TSKEINGRLQ PTYDRLGIKT DVLGDVAGIH DATA SEQUENCE ARRLWDQDVQ ASDAATQAAR KALIDAGIGI EKIGLLVNTS VSRDYLEPST DATA SEQUENCE ASIVSGNLGV GDHCVTFDVA NACLAFINGM DIAARMLERG EIDYALVVDG DATA SEQUENCE ETANLVYEKT LERMTSPDVT EEEFRNELAA LTLGCGAAAM VMARTELVPD DATA SEQUENCE APRYKGGVTR SATEWNKLCR GNLDRMVTDT RLLLIEGIKL AQKTFLAARQ DATA SEQUENCE VLGWAVDELD QFVIHQVSRP HTAAFVKSFG IDPAKVMTIF GEHGNIGPAS DATA SEQUENCE VPIVLSKLKE LGRLKKGDRI ALLGIGSGLN CSMAEVVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.204 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 L N -0.284 120.758 121.223 -0.302 0.000 2.475 2 L HA 0.505 4.845 4.340 0.000 0.000 0.253 2 L C 0.160 176.771 176.870 -0.433 0.000 1.198 2 L CA -0.354 54.238 54.840 -0.414 0.000 0.814 2 L CB 0.593 42.508 42.059 -0.240 0.000 1.134 2 L HN 0.159 nan 8.230 nan 0.000 0.478 3 F N 0.185 120.070 119.950 -0.108 0.000 2.412 3 F HA 0.099 4.626 4.527 -0.001 0.000 0.348 3 F C 1.230 177.000 175.800 -0.050 0.000 1.102 3 F CA -0.319 57.641 58.000 -0.068 0.000 1.196 3 F CB 0.763 39.726 39.000 -0.061 0.000 1.144 3 F HN 0.466 nan 8.300 nan 0.000 0.541 4 Q N 1.332 121.226 119.800 0.156 0.000 2.324 4 Q HA 0.086 4.427 4.340 0.000 0.000 0.207 4 Q C 0.288 176.331 176.000 0.071 0.000 0.928 4 Q CA 0.870 56.719 55.803 0.078 0.000 0.890 4 Q CB 0.155 28.921 28.738 0.046 0.000 1.001 4 Q HN 0.589 nan 8.270 nan 0.000 0.517 5 N N 0.453 119.199 118.700 0.077 0.000 2.541 5 N HA 0.191 4.931 4.740 0.000 0.000 0.297 5 N C -1.103 174.414 175.510 0.011 0.000 1.503 5 N CA 0.108 53.176 53.050 0.031 0.000 0.919 5 N CB 2.063 40.555 38.487 0.010 0.000 1.305 5 N HN -0.105 nan 8.380 nan 0.000 0.501 6 V N 0.613 120.552 119.914 0.042 0.000 2.448 6 V HA 0.470 4.591 4.120 0.000 0.000 0.295 6 V C 0.098 176.229 176.094 0.061 0.000 1.025 6 V CA -0.376 61.933 62.300 0.016 0.000 0.859 6 V CB 1.854 33.665 31.823 -0.020 0.000 0.988 6 V HN 0.074 nan 8.190 nan 0.000 0.431 7 S N 4.549 120.258 115.700 0.016 0.000 2.677 7 S HA 0.693 5.164 4.470 0.000 0.000 0.304 7 S C -0.799 173.802 174.600 0.001 0.000 1.108 7 S CA -0.638 57.571 58.200 0.016 0.000 0.944 7 S CB 1.826 65.007 63.200 -0.031 0.000 1.127 7 S HN 0.466 nan 8.310 nan 0.000 0.511 8 I N 2.222 122.781 120.570 -0.018 0.000 2.297 8 I HA 0.341 4.511 4.170 0.000 0.000 0.291 8 I C 1.043 177.130 176.117 -0.050 0.000 1.033 8 I CA -0.517 60.767 61.300 -0.027 0.000 1.253 8 I CB 0.100 38.087 38.000 -0.021 0.000 1.396 8 I HN 0.832 nan 8.210 nan 0.000 0.476 9 A N 4.896 127.718 122.820 0.003 0.000 2.030 9 A HA 0.543 4.863 4.320 0.000 0.000 0.215 9 A C 1.055 178.650 177.584 0.018 0.000 1.164 9 A CA 0.814 52.866 52.037 0.025 0.000 0.697 9 A CB 0.058 19.136 19.000 0.131 0.000 0.827 9 A HN 0.758 nan 8.150 nan 0.000 0.457 10 G N -1.396 107.424 108.800 0.033 0.000 2.720 10 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 10 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 10 G C -1.912 173.032 174.900 0.074 0.000 1.437 10 G CA -0.318 44.808 45.100 0.043 0.000 0.886 10 G HN 0.796 nan 8.290 nan 0.000 0.509 11 L N 0.597 121.877 121.223 0.094 0.000 2.565 11 L HA 0.910 5.251 4.340 0.000 0.000 0.261 11 L C -0.616 176.325 176.870 0.118 0.000 0.932 11 L CA -0.143 54.770 54.840 0.122 0.000 0.878 11 L CB 1.691 43.851 42.059 0.169 0.000 1.333 11 L HN 1.599 nan 8.230 nan 0.000 0.409 12 A N 2.677 125.563 122.820 0.110 0.000 2.602 12 A HA 0.920 5.240 4.320 0.000 0.000 0.290 12 A C -1.772 175.891 177.584 0.133 0.000 1.114 12 A CA -0.308 51.787 52.037 0.097 0.000 0.683 12 A CB 1.528 20.544 19.000 0.026 0.000 1.281 12 A HN 1.154 nan 8.150 nan 0.000 0.416 13 H N -1.362 117.716 119.070 0.013 0.000 2.985 13 H HA 0.818 5.375 4.556 0.001 0.000 0.360 13 H C -2.075 173.276 175.328 0.037 0.000 1.221 13 H CA -1.079 54.973 56.048 0.008 0.000 1.121 13 H CB 1.192 30.933 29.762 -0.036 0.000 1.854 13 H HN 0.571 nan 8.280 nan 0.000 0.551 14 V N 1.772 121.751 119.914 0.107 0.000 2.588 14 V HA 0.157 4.278 4.120 0.000 0.000 0.304 14 V C -0.672 175.526 176.094 0.173 0.000 1.042 14 V CA -0.756 61.604 62.300 0.099 0.000 0.877 14 V CB 1.713 33.681 31.823 0.243 0.000 0.996 14 V HN 0.721 nan 8.190 nan 0.000 0.425 15 D N 3.426 123.886 120.400 0.100 0.000 2.264 15 D HA 0.576 5.216 4.640 0.000 0.000 0.250 15 D C 0.317 176.543 176.300 -0.124 0.000 1.113 15 D CA 0.193 54.216 54.000 0.040 0.000 0.871 15 D CB 1.911 42.774 40.800 0.105 0.000 1.167 15 D HN 0.765 nan 8.370 nan 0.000 0.447 16 A N 4.075 126.638 122.820 -0.428 0.000 2.351 16 A HA 0.363 4.683 4.320 0.000 0.000 0.257 16 A C -1.335 175.997 177.584 -0.421 0.000 1.087 16 A CA -0.838 50.688 52.037 -0.850 0.000 0.798 16 A CB 0.428 18.430 19.000 -1.664 0.000 1.033 16 A HN 0.418 nan 8.150 nan 0.000 0.488 17 P HA -0.041 nan 4.420 nan 0.000 0.221 17 P C -0.069 176.981 177.300 -0.415 0.000 1.155 17 P CA 1.018 63.895 63.100 -0.371 0.000 0.812 17 P CB 0.007 31.427 31.700 -0.466 0.000 0.801 18 H N 0.215 119.210 119.070 -0.125 0.000 2.562 18 H HA 0.287 4.844 4.556 0.001 0.000 0.314 18 H C 0.150 175.378 175.328 -0.167 0.000 1.079 18 H CA -0.001 55.976 56.048 -0.118 0.000 1.349 18 H CB 0.516 30.221 29.762 -0.095 0.000 1.432 18 H HN -0.119 nan 8.280 nan 0.000 0.479 19 T N 4.455 118.989 114.554 -0.035 0.000 2.771 19 T HA 0.170 4.520 4.350 0.000 0.000 0.291 19 T C 0.320 174.953 174.700 -0.111 0.000 0.954 19 T CA -0.571 61.462 62.100 -0.111 0.000 1.045 19 T CB 0.444 69.249 68.868 -0.105 0.000 0.917 19 T HN 0.183 nan 8.240 nan 0.000 0.484 20 L N 5.508 126.627 121.223 -0.173 0.000 2.295 20 L HA 0.421 4.761 4.340 0.000 0.000 0.281 20 L C 0.647 177.424 176.870 -0.155 0.000 1.018 20 L CA -0.405 54.326 54.840 -0.182 0.000 0.841 20 L CB 0.525 42.401 42.059 -0.306 0.000 1.218 20 L HN 0.764 nan 8.230 nan 0.000 0.424 21 T N 0.690 115.187 114.554 -0.095 0.000 2.898 21 T HA 0.173 4.523 4.350 0.000 0.000 0.301 21 T C 1.179 175.859 174.700 -0.034 0.000 1.049 21 T CA -0.029 62.035 62.100 -0.060 0.000 1.095 21 T CB 0.884 69.733 68.868 -0.031 0.000 0.976 21 T HN 0.587 nan 8.240 nan 0.000 0.539 22 S N 0.638 116.334 115.700 -0.007 0.000 2.402 22 S HA -0.055 4.415 4.470 0.000 0.000 0.229 22 S C 1.917 176.548 174.600 0.051 0.000 1.021 22 S CA 0.818 59.033 58.200 0.025 0.000 0.974 22 S CB -0.401 62.816 63.200 0.028 0.000 0.800 22 S HN 0.852 nan 8.310 nan 0.000 0.484 23 K N 1.511 121.937 120.400 0.044 0.000 2.020 23 K HA -0.235 4.085 4.320 0.000 0.000 0.212 23 K C 2.183 178.806 176.600 0.038 0.000 1.050 23 K CA 1.853 58.165 56.287 0.041 0.000 0.929 23 K CB -0.212 32.302 32.500 0.023 0.000 0.714 23 K HN 0.431 nan 8.250 nan 0.000 0.443 24 E N 0.465 120.677 120.200 0.020 0.000 2.051 24 E HA -0.204 4.146 4.350 0.000 0.000 0.192 24 E C 2.082 178.706 176.600 0.040 0.000 0.991 24 E CA 1.532 57.943 56.400 0.018 0.000 0.799 24 E CB -0.132 29.564 29.700 -0.007 0.000 0.748 24 E HN 0.385 nan 8.360 nan 0.000 0.449 25 I N 1.514 122.111 120.570 0.046 0.000 2.194 25 I HA -0.323 3.847 4.170 0.000 0.000 0.246 25 I C 2.112 178.295 176.117 0.110 0.000 1.093 25 I CA 1.058 62.406 61.300 0.080 0.000 1.355 25 I CB -0.403 37.656 38.000 0.098 0.000 1.046 25 I HN 0.182 nan 8.210 nan 0.000 0.413 26 N N 1.039 119.814 118.700 0.125 0.000 2.289 26 N HA -0.115 4.625 4.740 0.000 0.000 0.184 26 N C 1.841 177.448 175.510 0.162 0.000 1.016 26 N CA 1.435 54.598 53.050 0.188 0.000 0.872 26 N CB -0.584 38.001 38.487 0.164 0.000 0.973 26 N HN 0.454 nan 8.380 nan 0.000 0.433 27 G N 0.783 109.645 108.800 0.103 0.000 2.422 27 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 27 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 27 G C 1.647 176.597 174.900 0.083 0.000 1.140 27 G CA 0.186 45.335 45.100 0.082 0.000 0.775 27 G HN 0.286 nan 8.290 nan 0.000 0.545 28 R N -0.249 120.302 120.500 0.085 0.000 2.161 28 R HA 0.215 4.556 4.340 0.000 0.000 0.213 28 R C 2.314 178.670 176.300 0.093 0.000 1.055 28 R CA 0.223 56.368 56.100 0.077 0.000 0.996 28 R CB -0.285 30.055 30.300 0.067 0.000 0.901 28 R HN 0.348 nan 8.270 nan 0.000 0.456 29 L N 0.578 121.882 121.223 0.134 0.000 2.313 29 L HA -0.072 4.268 4.340 0.000 0.000 0.214 29 L C 2.474 179.458 176.870 0.190 0.000 1.119 29 L CA 0.534 55.464 54.840 0.148 0.000 0.809 29 L CB -0.290 41.863 42.059 0.157 0.000 0.933 29 L HN 0.074 nan 8.230 nan 0.000 0.449 30 Q N 1.047 120.986 119.800 0.232 0.000 2.096 30 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 30 Q C -0.595 175.492 176.000 0.146 0.000 0.993 30 Q CA 2.326 58.271 55.803 0.237 0.000 0.862 30 Q CB -1.185 27.639 28.738 0.143 0.000 0.915 30 Q HN 0.241 nan 8.270 nan 0.000 0.416 31 P HA -0.088 nan 4.420 nan 0.000 0.216 31 P C 1.023 178.307 177.300 -0.027 0.000 1.153 31 P CA 1.882 64.995 63.100 0.023 0.000 0.848 31 P CB -0.176 31.530 31.700 0.010 0.000 0.787 32 T N -1.760 112.745 114.554 -0.082 0.000 2.737 32 T HA -0.175 4.175 4.350 0.000 0.000 0.265 32 T C 1.605 176.090 174.700 -0.359 0.000 1.038 32 T CA 1.260 63.199 62.100 -0.267 0.000 1.144 32 T CB -1.218 67.414 68.868 -0.393 0.000 0.866 32 T HN 0.122 nan 8.240 nan 0.000 0.434 33 Y N 1.766 121.911 120.300 -0.257 0.000 2.114 33 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 33 Y C 2.594 178.424 175.900 -0.116 0.000 1.165 33 Y CA 1.061 59.065 58.100 -0.160 0.000 1.148 33 Y CB -0.185 38.291 38.460 0.026 0.000 0.972 33 Y HN 0.184 nan 8.280 nan 0.000 0.504 34 D N -0.414 120.040 120.400 0.091 0.000 2.084 34 D HA -0.191 4.449 4.640 0.000 0.000 0.194 34 D C 2.130 178.425 176.300 -0.008 0.000 0.990 34 D CA 1.263 55.285 54.000 0.036 0.000 0.826 34 D CB -0.473 40.344 40.800 0.027 0.000 0.971 34 D HN 0.206 nan 8.370 nan 0.000 0.453 35 R N 0.337 120.810 120.500 -0.044 0.000 2.127 35 R HA -0.055 4.285 4.340 0.000 0.000 0.238 35 R C 2.075 178.334 176.300 -0.068 0.000 1.134 35 R CA 0.790 56.855 56.100 -0.059 0.000 0.975 35 R CB -0.165 30.086 30.300 -0.081 0.000 0.865 35 R HN 0.208 nan 8.270 nan 0.000 0.447 36 L N -0.741 120.420 121.223 -0.104 0.000 2.554 36 L HA 0.196 4.536 4.340 0.000 0.000 0.226 36 L C 1.149 178.010 176.870 -0.015 0.000 1.137 36 L CA 0.520 55.308 54.840 -0.088 0.000 0.863 36 L CB 0.223 42.171 42.059 -0.185 0.000 0.985 36 L HN 0.561 nan 8.230 nan 0.000 0.451 37 G N 1.151 109.953 108.800 0.004 0.000 2.137 37 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 37 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 37 G C 0.044 174.972 174.900 0.046 0.000 1.002 37 G CA -0.149 44.964 45.100 0.021 0.000 0.702 37 G HN 0.296 nan 8.290 nan 0.000 0.515 38 I N -0.388 120.237 120.570 0.091 0.000 2.412 38 I HA 0.477 4.647 4.170 0.000 0.000 0.296 38 I C 0.843 176.979 176.117 0.033 0.000 0.987 38 I CA -0.958 60.417 61.300 0.126 0.000 1.180 38 I CB 1.737 39.931 38.000 0.323 0.000 1.340 38 I HN -0.189 nan 8.210 nan 0.000 0.455 39 K N 2.478 122.853 120.400 -0.042 0.000 2.402 39 K HA 0.218 4.539 4.320 0.000 0.000 0.203 39 K C 0.056 176.544 176.600 -0.187 0.000 1.077 39 K CA 0.197 56.413 56.287 -0.118 0.000 1.051 39 K CB 0.634 33.099 32.500 -0.058 0.000 0.907 39 K HN 0.522 nan 8.250 nan 0.000 0.554 40 T N 2.188 116.651 114.554 -0.152 0.000 2.851 40 T HA 0.013 4.363 4.350 0.000 0.000 0.298 40 T C -0.061 174.488 174.700 -0.251 0.000 0.977 40 T CA -0.189 61.836 62.100 -0.124 0.000 1.126 40 T CB 0.973 69.837 68.868 -0.007 0.000 0.916 40 T HN -0.023 nan 8.240 nan 0.000 0.529 41 D N 3.698 124.004 120.400 -0.156 0.000 2.455 41 D HA 0.077 4.717 4.640 0.000 0.000 0.234 41 D C 1.120 177.445 176.300 0.041 0.000 1.224 41 D CA -0.305 53.636 54.000 -0.098 0.000 0.999 41 D CB 0.029 40.810 40.800 -0.032 0.000 1.072 41 D HN 0.209 nan 8.370 nan 0.000 0.514 42 V N 4.133 124.138 119.914 0.152 0.000 2.343 42 V HA -0.251 3.869 4.120 0.000 0.000 0.247 42 V C 2.520 178.681 176.094 0.112 0.000 1.051 42 V CA 1.294 63.691 62.300 0.161 0.000 1.036 42 V CB -0.452 31.499 31.823 0.213 0.000 0.654 42 V HN 0.553 nan 8.190 nan 0.000 0.451 43 L N 0.291 121.586 121.223 0.119 0.000 1.970 43 L HA -0.100 4.240 4.340 0.000 0.000 0.212 43 L C 2.608 179.484 176.870 0.010 0.000 1.071 43 L CA 2.125 57.001 54.840 0.059 0.000 0.751 43 L CB -1.180 40.912 42.059 0.054 0.000 0.889 43 L HN 0.458 nan 8.230 nan 0.000 0.432 44 G N -1.366 107.450 108.800 0.027 0.000 2.426 44 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 44 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 44 G C 1.137 176.084 174.900 0.078 0.000 1.156 44 G CA 0.410 45.512 45.100 0.004 0.000 0.802 44 G HN 0.250 nan 8.290 nan 0.000 0.534 45 D N -0.398 120.052 120.400 0.083 0.000 2.240 45 D HA 0.011 4.651 4.640 0.000 0.000 0.206 45 D C 2.541 178.878 176.300 0.063 0.000 0.963 45 D CA 0.748 54.797 54.000 0.081 0.000 0.863 45 D CB 0.415 41.246 40.800 0.053 0.000 0.973 45 D HN 0.226 nan 8.370 nan 0.000 0.501 46 V N 0.351 120.301 119.914 0.059 0.000 2.521 46 V HA 0.217 4.337 4.120 0.000 0.000 0.239 46 V C 1.995 178.129 176.094 0.067 0.000 1.053 46 V CA 1.379 63.713 62.300 0.056 0.000 1.073 46 V CB -0.030 31.824 31.823 0.052 0.000 0.746 46 V HN 0.063 nan 8.190 nan 0.000 0.476 47 A N -0.108 122.766 122.820 0.090 0.000 2.067 47 A HA 0.283 4.603 4.320 0.000 0.000 0.219 47 A C 2.073 179.783 177.584 0.211 0.000 1.158 47 A CA 1.405 53.531 52.037 0.147 0.000 0.661 47 A CB -1.080 18.048 19.000 0.213 0.000 0.801 47 A HN 1.922 nan 8.150 nan 0.000 0.452 48 G N -1.193 107.667 108.800 0.100 0.000 2.160 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 48 G C 0.105 174.911 174.900 -0.157 0.000 1.022 48 G CA 0.289 45.400 45.100 0.018 0.000 0.741 48 G HN 0.927 nan 8.290 nan 0.000 0.508 49 I N 0.305 120.714 120.570 -0.269 0.000 2.330 49 I HA 0.504 4.674 4.170 0.000 0.000 0.289 49 I C 1.060 176.856 176.117 -0.537 0.000 1.001 49 I CA -1.211 59.798 61.300 -0.483 0.000 1.193 49 I CB 0.566 38.228 38.000 -0.563 0.000 1.345 49 I HN 0.160 nan 8.210 nan 0.000 0.461 50 H N 6.477 125.486 119.070 -0.102 0.000 2.582 50 H HA 0.465 5.021 4.556 -0.000 0.000 0.269 50 H C 0.204 175.466 175.328 -0.110 0.000 0.962 50 H CA 0.392 56.394 56.048 -0.077 0.000 1.230 50 H CB 0.802 30.530 29.762 -0.056 0.000 1.445 50 H HN 0.624 nan 8.280 nan 0.000 0.528 51 A N 1.211 123.969 122.820 -0.102 0.000 2.612 51 A HA 0.628 4.948 4.320 0.000 0.000 0.293 51 A C -0.771 176.663 177.584 -0.249 0.000 1.075 51 A CA -0.917 51.026 52.037 -0.156 0.000 0.680 51 A CB 2.570 21.484 19.000 -0.144 0.000 1.279 51 A HN 0.211 nan 8.150 nan 0.000 0.411 52 R N 0.667 121.010 120.500 -0.263 0.000 2.817 52 R HA 0.676 5.016 4.340 0.000 0.000 0.268 52 R C -1.555 174.562 176.300 -0.304 0.000 1.027 52 R CA -0.773 55.156 56.100 -0.285 0.000 0.928 52 R CB 0.969 31.131 30.300 -0.229 0.000 1.228 52 R HN 0.676 nan 8.270 nan 0.000 0.469 53 R N 0.971 121.296 120.500 -0.293 0.000 2.668 53 R HA 0.628 4.968 4.340 0.000 0.000 0.279 53 R C -0.334 175.754 176.300 -0.353 0.000 0.976 53 R CA -0.920 54.995 56.100 -0.308 0.000 0.978 53 R CB 1.054 31.167 30.300 -0.311 0.000 1.133 53 R HN 0.583 nan 8.270 nan 0.000 0.484 54 L N 0.827 121.864 121.223 -0.310 0.000 2.388 54 L HA 0.495 4.835 4.340 0.000 0.000 0.264 54 L C -0.510 176.262 176.870 -0.162 0.000 0.998 54 L CA -0.969 53.733 54.840 -0.231 0.000 0.817 54 L CB 1.744 43.747 42.059 -0.093 0.000 1.338 54 L HN 0.424 nan 8.230 nan 0.000 0.414 55 W N 0.415 121.761 121.300 0.077 0.000 2.141 55 W HA 0.183 4.844 4.660 0.000 0.000 0.354 55 W C 0.535 177.177 176.519 0.206 0.000 1.297 55 W CA -0.478 56.914 57.345 0.078 0.000 1.380 55 W CB 0.387 29.875 29.460 0.047 0.000 1.168 55 W HN 0.369 nan 8.180 nan 0.000 0.639 56 D N 0.956 121.639 120.400 0.470 0.000 2.443 56 D HA -0.116 4.524 4.640 0.000 0.000 0.234 56 D C 1.107 177.550 176.300 0.239 0.000 1.172 56 D CA 0.389 54.604 54.000 0.358 0.000 0.878 56 D CB 0.597 41.550 40.800 0.254 0.000 1.204 56 D HN 0.369 nan 8.370 nan 0.000 0.453 57 Q N 0.609 120.496 119.800 0.145 0.000 2.152 57 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 57 Q C 0.369 176.418 176.000 0.082 0.000 0.985 57 Q CA 1.360 57.219 55.803 0.094 0.000 0.863 57 Q CB 0.107 28.872 28.738 0.046 0.000 0.904 57 Q HN 0.394 nan 8.270 nan 0.000 0.422 58 D N -0.420 120.021 120.400 0.068 0.000 2.772 58 D HA 0.143 4.783 4.640 0.000 0.000 0.272 58 D C -0.799 175.511 176.300 0.018 0.000 1.314 58 D CA -0.086 53.939 54.000 0.043 0.000 0.835 58 D CB 0.592 41.411 40.800 0.032 0.000 1.080 58 D HN -0.042 nan 8.370 nan 0.000 0.482 59 V N 1.216 121.144 119.914 0.024 0.000 2.637 59 V HA 0.053 4.173 4.120 0.000 0.000 0.296 59 V C 0.733 176.749 176.094 -0.131 0.000 1.046 59 V CA -0.072 62.183 62.300 -0.074 0.000 1.066 59 V CB 1.429 33.181 31.823 -0.117 0.000 0.968 59 V HN 0.050 nan 8.190 nan 0.000 0.483 60 Q N 2.122 121.815 119.800 -0.179 0.000 2.215 60 Q HA 0.552 4.892 4.340 0.000 0.000 0.256 60 Q C 1.231 177.084 176.000 -0.245 0.000 0.972 60 Q CA -0.184 55.517 55.803 -0.169 0.000 0.889 60 Q CB 1.693 30.358 28.738 -0.121 0.000 1.281 60 Q HN 0.824 nan 8.270 nan 0.000 0.456 61 A N 1.044 123.761 122.820 -0.172 0.000 1.917 61 A HA -0.246 4.074 4.320 0.000 0.000 0.219 61 A C 2.063 179.554 177.584 -0.154 0.000 1.182 61 A CA 2.411 54.362 52.037 -0.144 0.000 0.633 61 A CB -0.828 18.140 19.000 -0.053 0.000 0.819 61 A HN 0.824 nan 8.150 nan 0.000 0.448 62 S N 0.013 115.641 115.700 -0.119 0.000 2.402 62 S HA -0.174 4.296 4.470 0.000 0.000 0.229 62 S C 1.393 175.917 174.600 -0.127 0.000 1.021 62 S CA 1.314 59.462 58.200 -0.087 0.000 0.974 62 S CB -0.480 62.696 63.200 -0.040 0.000 0.800 62 S HN 0.555 nan 8.310 nan 0.000 0.484 63 D N 2.509 122.799 120.400 -0.184 0.000 2.117 63 D HA 0.034 4.674 4.640 0.000 0.000 0.197 63 D C 2.291 178.412 176.300 -0.299 0.000 0.987 63 D CA 1.503 55.374 54.000 -0.215 0.000 0.829 63 D CB -0.618 40.040 40.800 -0.237 0.000 0.961 63 D HN 0.569 nan 8.370 nan 0.000 0.460 64 A N 1.127 123.662 122.820 -0.476 0.000 1.898 64 A HA 0.033 4.353 4.320 0.000 0.000 0.216 64 A C 2.323 179.790 177.584 -0.194 0.000 1.181 64 A CA 1.938 53.642 52.037 -0.555 0.000 0.620 64 A CB -0.602 17.821 19.000 -0.962 0.000 0.819 64 A HN 0.225 nan 8.150 nan 0.000 0.442 65 A N -0.799 121.947 122.820 -0.124 0.000 1.902 65 A HA -0.088 4.233 4.320 0.000 0.000 0.217 65 A C 2.294 179.859 177.584 -0.032 0.000 1.181 65 A CA 2.303 54.322 52.037 -0.030 0.000 0.623 65 A CB -1.283 17.708 19.000 -0.014 0.000 0.818 65 A HN 0.424 nan 8.150 nan 0.000 0.443 66 T N -0.455 114.061 114.554 -0.063 0.000 2.684 66 T HA -0.217 4.133 4.350 0.000 0.000 0.267 66 T C 2.088 176.760 174.700 -0.046 0.000 1.036 66 T CA 1.675 63.743 62.100 -0.052 0.000 1.148 66 T CB -0.269 68.561 68.868 -0.062 0.000 0.863 66 T HN 0.646 nan 8.240 nan 0.000 0.436 67 Q N 0.491 120.253 119.800 -0.063 0.000 2.050 67 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 67 Q C 2.545 178.535 176.000 -0.017 0.000 0.980 67 Q CA 1.511 57.289 55.803 -0.042 0.000 0.840 67 Q CB -0.308 28.400 28.738 -0.049 0.000 0.898 67 Q HN 0.547 nan 8.270 nan 0.000 0.424 68 A N 0.734 123.554 122.820 0.001 0.000 1.908 68 A HA -0.155 4.165 4.320 0.000 0.000 0.218 68 A C 2.272 179.869 177.584 0.023 0.000 1.181 68 A CA 1.759 53.812 52.037 0.026 0.000 0.627 68 A CB -0.981 18.058 19.000 0.066 0.000 0.818 68 A HN 0.562 nan 8.150 nan 0.000 0.445 69 A N -0.285 122.544 122.820 0.015 0.000 1.902 69 A HA -0.182 4.138 4.320 0.000 0.000 0.217 69 A C 2.269 179.849 177.584 -0.006 0.000 1.181 69 A CA 1.569 53.611 52.037 0.010 0.000 0.623 69 A CB -0.475 18.522 19.000 -0.005 0.000 0.818 69 A HN 0.554 nan 8.150 nan 0.000 0.443 70 R N -0.194 120.297 120.500 -0.015 0.000 2.075 70 R HA -0.111 4.229 4.340 0.000 0.000 0.232 70 R C 2.165 178.454 176.300 -0.018 0.000 1.126 70 R CA 1.659 57.746 56.100 -0.022 0.000 0.963 70 R CB -0.309 29.977 30.300 -0.025 0.000 0.858 70 R HN 0.553 nan 8.270 nan 0.000 0.435 71 K N 0.363 120.754 120.400 -0.014 0.000 2.097 71 K HA -0.063 4.258 4.320 0.000 0.000 0.206 71 K C 2.107 178.706 176.600 -0.001 0.000 1.049 71 K CA 1.344 57.622 56.287 -0.014 0.000 0.933 71 K CB -0.110 32.373 32.500 -0.027 0.000 0.717 71 K HN 0.126 nan 8.250 nan 0.000 0.442 72 A N 1.455 124.282 122.820 0.011 0.000 1.929 72 A HA -0.064 4.256 4.320 0.000 0.000 0.216 72 A C 2.124 179.711 177.584 0.005 0.000 1.176 72 A CA 0.982 53.035 52.037 0.025 0.000 0.628 72 A CB -0.521 18.507 19.000 0.048 0.000 0.816 72 A HN 0.132 nan 8.150 nan 0.000 0.444 73 L N -0.025 121.190 121.223 -0.014 0.000 2.017 73 L HA -0.195 4.145 4.340 0.000 0.000 0.208 73 L C 2.450 179.295 176.870 -0.041 0.000 1.073 73 L CA 0.961 55.776 54.840 -0.041 0.000 0.745 73 L CB -0.533 41.494 42.059 -0.053 0.000 0.894 73 L HN 0.347 nan 8.230 nan 0.000 0.432 74 I N 0.033 120.586 120.570 -0.028 0.000 2.127 74 I HA -0.346 3.824 4.170 0.000 0.000 0.241 74 I C 2.267 178.375 176.117 -0.014 0.000 1.075 74 I CA 1.934 63.220 61.300 -0.024 0.000 1.334 74 I CB -1.116 36.874 38.000 -0.017 0.000 1.040 74 I HN 0.344 nan 8.210 nan 0.000 0.405 75 D N 0.998 121.398 120.400 -0.001 0.000 2.133 75 D HA -0.170 4.471 4.640 0.000 0.000 0.195 75 D C 1.997 178.300 176.300 0.006 0.000 0.997 75 D CA 1.702 55.710 54.000 0.014 0.000 0.840 75 D CB 0.109 40.929 40.800 0.034 0.000 0.947 75 D HN 0.332 nan 8.370 nan 0.000 0.452 76 A N -0.947 121.871 122.820 -0.005 0.000 2.169 76 A HA 0.383 4.703 4.320 0.000 0.000 0.212 76 A C 1.859 179.423 177.584 -0.033 0.000 1.153 76 A CA 1.068 53.099 52.037 -0.009 0.000 0.756 76 A CB -0.560 18.433 19.000 -0.013 0.000 0.813 76 A HN 0.466 nan 8.150 nan 0.000 0.471 77 G N -0.331 108.444 108.800 -0.041 0.000 2.198 77 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 77 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 77 G C 0.137 174.981 174.900 -0.093 0.000 1.025 77 G CA 0.777 45.847 45.100 -0.050 0.000 0.769 77 G HN 1.395 nan 8.290 nan 0.000 0.507 78 I N -3.188 117.297 120.570 -0.141 0.000 3.002 78 I HA 0.931 5.101 4.170 0.000 0.000 0.310 78 I C 0.617 176.631 176.117 -0.171 0.000 1.087 78 I CA -1.096 60.074 61.300 -0.217 0.000 1.017 78 I CB 1.869 39.597 38.000 -0.453 0.000 1.226 78 I HN 0.176 nan 8.210 nan 0.000 0.443 79 G N 1.248 109.950 108.800 -0.164 0.000 2.488 79 G HA2 0.418 4.378 3.960 0.000 0.000 0.318 79 G HA3 0.418 4.378 3.960 0.000 0.000 0.318 79 G C 0.251 175.073 174.900 -0.129 0.000 1.188 79 G CA -0.642 44.386 45.100 -0.119 0.000 0.944 79 G HN 0.750 nan 8.290 nan 0.000 0.495 80 I N 0.321 120.837 120.570 -0.090 0.000 2.335 80 I HA -0.158 4.012 4.170 0.000 0.000 0.251 80 I C 2.758 178.833 176.117 -0.071 0.000 1.129 80 I CA 1.634 62.889 61.300 -0.075 0.000 1.402 80 I CB -0.144 37.825 38.000 -0.052 0.000 1.069 80 I HN 0.708 nan 8.210 nan 0.000 0.424 81 E N 0.883 121.040 120.200 -0.071 0.000 2.331 81 E HA -0.261 4.089 4.350 0.000 0.000 0.199 81 E C 1.479 178.043 176.600 -0.060 0.000 1.008 81 E CA 1.219 57.582 56.400 -0.061 0.000 0.843 81 E CB -0.627 29.037 29.700 -0.059 0.000 0.761 81 E HN 0.542 nan 8.360 nan 0.000 0.507 82 K N 0.282 120.626 120.400 -0.094 0.000 2.459 82 K HA 0.131 4.452 4.320 0.000 0.000 0.193 82 K C 0.487 177.102 176.600 0.024 0.000 1.030 82 K CA -0.008 56.238 56.287 -0.069 0.000 1.026 82 K CB 0.453 32.775 32.500 -0.298 0.000 0.809 82 K HN 0.151 nan 8.250 nan 0.000 0.504 83 I N 1.001 121.567 120.570 -0.007 0.000 2.342 83 I HA 0.055 4.225 4.170 0.000 0.000 0.291 83 I C 1.303 177.442 176.117 0.037 0.000 1.010 83 I CA 0.309 61.627 61.300 0.030 0.000 1.308 83 I CB 1.164 39.156 38.000 -0.014 0.000 1.400 83 I HN 0.098 nan 8.210 nan 0.000 0.488 84 G N 6.396 115.228 108.800 0.054 0.000 2.944 84 G HA2 0.275 4.235 3.960 0.000 0.000 0.220 84 G HA3 0.275 4.235 3.960 0.000 0.000 0.220 84 G C -0.122 174.788 174.900 0.017 0.000 1.100 84 G CA 0.219 45.348 45.100 0.048 0.000 0.780 84 G HN 0.405 nan 8.290 nan 0.000 0.539 85 L N 0.211 121.423 121.223 -0.018 0.000 2.455 85 L HA 0.784 5.125 4.340 0.000 0.000 0.264 85 L C -1.844 174.950 176.870 -0.127 0.000 0.968 85 L CA -0.945 53.846 54.840 -0.081 0.000 0.827 85 L CB 2.408 44.413 42.059 -0.090 0.000 1.317 85 L HN -0.059 nan 8.230 nan 0.000 0.407 86 L N 5.516 126.620 121.223 -0.198 0.000 2.404 86 L HA 0.768 5.108 4.340 0.000 0.000 0.272 86 L C -1.586 175.074 176.870 -0.349 0.000 0.980 86 L CA -0.497 54.219 54.840 -0.208 0.000 0.836 86 L CB 1.875 43.855 42.059 -0.131 0.000 1.238 86 L HN 0.491 nan 8.230 nan 0.000 0.408 87 V N 3.847 123.541 119.914 -0.368 0.000 2.417 87 V HA 0.392 4.512 4.120 0.000 0.000 0.291 87 V C -0.275 175.662 176.094 -0.262 0.000 1.024 87 V CA -0.686 61.342 62.300 -0.454 0.000 0.861 87 V CB 1.825 33.380 31.823 -0.446 0.000 0.985 87 V HN 0.772 nan 8.190 nan 0.000 0.436 88 N N 2.187 120.781 118.700 -0.178 0.000 2.426 88 N HA 0.380 5.120 4.740 0.000 0.000 0.275 88 N C 0.664 176.150 175.510 -0.040 0.000 1.019 88 N CA -0.006 52.997 53.050 -0.078 0.000 0.941 88 N CB 1.552 40.018 38.487 -0.035 0.000 1.123 88 N HN 0.789 nan 8.380 nan 0.000 0.486 89 T N -0.775 113.775 114.554 -0.007 0.000 3.129 89 T HA 0.172 4.522 4.350 0.000 0.000 0.267 89 T C 0.332 175.078 174.700 0.078 0.000 1.018 89 T CA -0.494 61.620 62.100 0.024 0.000 0.903 89 T CB -0.570 68.292 68.868 -0.010 0.000 1.067 89 T HN 0.397 nan 8.240 nan 0.000 0.549 90 S N 0.324 116.070 115.700 0.076 0.000 2.603 90 S HA 0.451 4.921 4.470 0.000 0.000 0.268 90 S C 1.293 175.930 174.600 0.062 0.000 1.317 90 S CA -0.673 57.577 58.200 0.084 0.000 1.012 90 S CB 1.384 64.632 63.200 0.080 0.000 0.926 90 S HN 0.023 nan 8.310 nan 0.000 0.539 91 V N 1.335 121.286 119.914 0.062 0.000 2.346 91 V HA -0.024 4.097 4.120 0.000 0.000 0.244 91 V C 1.284 177.403 176.094 0.042 0.000 1.037 91 V CA 1.232 63.560 62.300 0.047 0.000 1.029 91 V CB -0.857 30.993 31.823 0.045 0.000 0.663 91 V HN 0.919 nan 8.190 nan 0.000 0.454 92 S N 1.248 116.979 115.700 0.051 0.000 2.546 92 S HA 0.229 4.699 4.470 0.000 0.000 0.290 92 S C 0.110 174.719 174.600 0.013 0.000 1.262 92 S CA 0.399 58.621 58.200 0.037 0.000 1.083 92 S CB -0.038 63.200 63.200 0.062 0.000 0.859 92 S HN 0.371 nan 8.310 nan 0.000 0.495 93 R N 1.582 122.074 120.500 -0.013 0.000 2.750 93 R HA 0.272 4.612 4.340 0.000 0.000 0.281 93 R C -0.065 176.169 176.300 -0.109 0.000 0.972 93 R CA -0.787 55.295 56.100 -0.030 0.000 0.912 93 R CB 1.171 31.473 30.300 0.003 0.000 1.187 93 R HN 0.389 nan 8.270 nan 0.000 0.464 94 D N 0.661 120.970 120.400 -0.153 0.000 2.104 94 D HA -0.102 4.538 4.640 0.000 0.000 0.194 94 D C -0.236 175.570 176.300 -0.823 0.000 0.994 94 D CA 1.977 55.711 54.000 -0.443 0.000 0.830 94 D CB 0.115 40.755 40.800 -0.267 0.000 0.959 94 D HN 0.269 nan 8.370 nan 0.000 0.452 95 Y N -2.516 117.790 120.300 0.010 0.000 2.744 95 Y HA 0.313 4.863 4.550 0.001 0.000 0.330 95 Y C 0.743 176.652 175.900 0.014 0.000 1.263 95 Y CA -0.890 57.216 58.100 0.011 0.000 1.065 95 Y CB 0.706 39.170 38.460 0.007 0.000 1.306 95 Y HN -0.382 nan 8.280 nan 0.000 0.459 96 L N 0.128 121.465 121.223 0.190 0.000 2.044 96 L HA 0.039 4.379 4.340 0.000 0.000 0.205 96 L C 0.004 176.936 176.870 0.104 0.000 1.075 96 L CA 1.563 56.470 54.840 0.111 0.000 0.747 96 L CB -0.056 42.050 42.059 0.079 0.000 0.903 96 L HN 0.573 nan 8.230 nan 0.000 0.435 97 E N -0.534 119.731 120.200 0.108 0.000 2.317 97 E HA 0.347 4.697 4.350 0.000 0.000 0.270 97 E C -2.258 174.371 176.600 0.048 0.000 0.885 97 E CA -1.802 54.639 56.400 0.068 0.000 0.760 97 E CB 2.147 31.864 29.700 0.028 0.000 1.227 97 E HN -0.059 nan 8.360 nan 0.000 0.434 98 P HA 0.063 nan 4.420 nan 0.000 0.302 98 P C -0.328 177.023 177.300 0.085 0.000 1.307 98 P CA -0.499 62.628 63.100 0.045 0.000 0.754 98 P CB 0.401 32.114 31.700 0.021 0.000 1.298 99 S N -1.684 114.059 115.700 0.072 0.000 2.579 99 S HA 0.054 4.524 4.470 0.000 0.000 0.275 99 S C 1.267 175.909 174.600 0.070 0.000 1.345 99 S CA -0.028 58.217 58.200 0.075 0.000 1.031 99 S CB -0.395 62.850 63.200 0.076 0.000 0.892 99 S HN 0.463 nan 8.310 nan 0.000 0.529 100 T N 2.413 117.003 114.554 0.060 0.000 2.759 100 T HA -0.111 4.239 4.350 0.000 0.000 0.269 100 T C 2.167 176.876 174.700 0.015 0.000 1.042 100 T CA 1.602 63.726 62.100 0.039 0.000 1.140 100 T CB -0.881 68.001 68.868 0.022 0.000 0.864 100 T HN 0.853 nan 8.240 nan 0.000 0.455 101 A N 1.218 124.039 122.820 0.001 0.000 1.908 101 A HA -0.133 4.188 4.320 0.000 0.000 0.218 101 A C 2.631 180.202 177.584 -0.022 0.000 1.181 101 A CA 2.032 54.048 52.037 -0.035 0.000 0.627 101 A CB -0.997 17.949 19.000 -0.089 0.000 0.818 101 A HN 0.431 nan 8.150 nan 0.000 0.445 102 S N -0.419 115.283 115.700 0.003 0.000 2.370 102 S HA -0.151 4.319 4.470 0.000 0.000 0.226 102 S C 1.793 176.397 174.600 0.007 0.000 1.033 102 S CA 1.655 59.860 58.200 0.008 0.000 1.011 102 S CB -0.490 62.723 63.200 0.023 0.000 0.852 102 S HN 0.554 nan 8.310 nan 0.000 0.457 103 I N 0.654 121.235 120.570 0.018 0.000 2.252 103 I HA -0.118 4.052 4.170 0.000 0.000 0.245 103 I C 2.145 178.261 176.117 -0.001 0.000 1.102 103 I CA 0.738 62.050 61.300 0.019 0.000 1.385 103 I CB -0.438 37.592 38.000 0.049 0.000 1.064 103 I HN 0.131 nan 8.210 nan 0.000 0.414 104 V N 0.081 119.988 119.914 -0.011 0.000 2.261 104 V HA -0.279 3.841 4.120 0.000 0.000 0.246 104 V C 2.568 178.647 176.094 -0.025 0.000 1.047 104 V CA 2.141 64.426 62.300 -0.024 0.000 1.015 104 V CB -0.725 31.079 31.823 -0.030 0.000 0.642 104 V HN 0.363 nan 8.190 nan 0.000 0.446 105 S N 0.626 116.310 115.700 -0.027 0.000 2.368 105 S HA -0.244 4.226 4.470 0.000 0.000 0.226 105 S C 2.068 176.657 174.600 -0.018 0.000 1.044 105 S CA 1.829 60.013 58.200 -0.026 0.000 1.062 105 S CB -0.957 62.228 63.200 -0.024 0.000 0.931 105 S HN 0.723 nan 8.310 nan 0.000 0.440 106 G N 2.169 110.962 108.800 -0.012 0.000 2.418 106 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 106 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 106 G C 1.343 176.235 174.900 -0.013 0.000 1.158 106 G CA 0.859 45.953 45.100 -0.010 0.000 0.771 106 G HN 0.422 nan 8.290 nan 0.000 0.545 107 N N 0.574 119.265 118.700 -0.016 0.000 2.104 107 N HA -0.046 4.694 4.740 0.000 0.000 0.190 107 N C 2.216 177.712 175.510 -0.023 0.000 1.024 107 N CA 0.773 53.811 53.050 -0.020 0.000 0.853 107 N CB -0.354 38.118 38.487 -0.026 0.000 1.008 107 N HN 0.319 nan 8.380 nan 0.000 0.424 108 L N -0.808 120.400 121.223 -0.025 0.000 2.240 108 L HA 0.115 4.455 4.340 0.000 0.000 0.211 108 L C 0.996 177.850 176.870 -0.026 0.000 1.106 108 L CA 0.556 55.380 54.840 -0.028 0.000 0.793 108 L CB -0.390 41.651 42.059 -0.031 0.000 0.927 108 L HN 0.254 nan 8.230 nan 0.000 0.446 109 G N 1.124 109.911 108.800 -0.022 0.000 2.255 109 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 109 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 109 G C 0.202 175.090 174.900 -0.020 0.000 1.083 109 G CA 0.033 45.122 45.100 -0.020 0.000 0.826 109 G HN 0.217 nan 8.290 nan 0.000 0.493 110 V N -0.977 118.926 119.914 -0.018 0.000 3.139 110 V HA 0.713 4.833 4.120 0.000 0.000 0.307 110 V C 1.301 177.392 176.094 -0.004 0.000 1.095 110 V CA 0.471 62.763 62.300 -0.015 0.000 1.160 110 V CB 1.050 32.865 31.823 -0.013 0.000 1.003 110 V HN 1.446 nan 8.190 nan 0.000 0.489 111 G N 1.818 110.618 108.800 -0.000 0.000 2.580 111 G HA2 0.344 4.304 3.960 0.000 0.000 0.278 111 G HA3 0.344 4.304 3.960 0.000 0.000 0.278 111 G C 0.342 175.277 174.900 0.057 0.000 1.212 111 G CA 0.188 45.294 45.100 0.010 0.000 0.939 111 G HN 1.099 nan 8.290 nan 0.000 0.513 112 D N -1.803 118.656 120.400 0.098 0.000 2.378 112 D HA -0.052 4.589 4.640 0.000 0.000 0.227 112 D C 1.122 177.556 176.300 0.224 0.000 1.012 112 D CA 0.830 54.916 54.000 0.145 0.000 0.905 112 D CB -0.103 40.774 40.800 0.129 0.000 0.895 112 D HN 0.370 nan 8.370 nan 0.000 0.532 113 H N -0.814 118.258 119.070 0.004 0.000 2.592 113 H HA 0.251 4.807 4.556 0.000 0.000 0.265 113 H C 0.257 175.590 175.328 0.008 0.000 0.955 113 H CA -0.935 55.118 56.048 0.008 0.000 1.175 113 H CB -0.324 29.444 29.762 0.009 0.000 1.433 113 H HN 0.196 nan 8.280 nan 0.000 0.537 114 C N 2.567 121.939 119.300 0.119 0.000 2.651 114 C HA 0.202 4.662 4.460 0.000 0.000 0.410 114 C C 0.633 175.644 174.990 0.036 0.000 1.372 114 C CA -0.556 58.496 59.018 0.057 0.000 1.707 114 C CB -1.321 26.433 27.740 0.024 0.000 2.501 114 C HN 0.128 nan 8.230 nan 0.000 0.598 115 V N 7.603 127.535 119.914 0.030 0.000 2.583 115 V HA 0.526 4.646 4.120 0.000 0.000 0.287 115 V C 0.742 176.816 176.094 -0.033 0.000 1.051 115 V CA 0.249 62.576 62.300 0.045 0.000 1.010 115 V CB 1.542 33.420 31.823 0.093 0.000 0.988 115 V HN 1.025 nan 8.190 nan 0.000 0.478 116 T N 2.302 116.856 114.554 0.001 0.000 2.916 116 T HA 0.892 5.242 4.350 0.000 0.000 0.305 116 T C -0.972 173.732 174.700 0.006 0.000 1.119 116 T CA -0.649 61.374 62.100 -0.127 0.000 1.008 116 T CB 2.076 70.909 68.868 -0.059 0.000 1.129 116 T HN 0.896 nan 8.240 nan 0.000 0.480 117 F N -1.366 118.576 119.950 -0.014 0.000 2.878 117 F HA 0.676 5.203 4.527 0.000 0.000 0.322 117 F C -1.952 173.840 175.800 -0.014 0.000 1.154 117 F CA -1.276 56.718 58.000 -0.011 0.000 0.896 117 F CB 0.191 39.183 39.000 -0.012 0.000 1.313 117 F HN 0.472 nan 8.300 nan 0.000 0.451 118 D N 1.277 121.836 120.400 0.265 0.000 2.217 118 D HA 0.651 5.291 4.640 0.000 0.000 0.248 118 D C -0.750 175.696 176.300 0.243 0.000 1.008 118 D CA -0.363 53.732 54.000 0.159 0.000 0.914 118 D CB 2.548 43.404 40.800 0.094 0.000 1.182 118 D HN 0.479 nan 8.370 nan 0.000 0.451 119 V N 0.298 120.303 119.914 0.153 0.000 2.628 119 V HA 0.806 4.927 4.120 0.000 0.000 0.306 119 V C -0.323 175.814 176.094 0.071 0.000 1.045 119 V CA -0.758 61.617 62.300 0.126 0.000 0.905 119 V CB 1.747 33.642 31.823 0.120 0.000 0.997 119 V HN 0.760 nan 8.190 nan 0.000 0.436 120 A N 3.135 125.988 122.820 0.056 0.000 2.398 120 A HA 0.816 5.137 4.320 0.000 0.000 0.301 120 A C -0.339 177.264 177.584 0.033 0.000 1.041 120 A CA -0.478 51.584 52.037 0.042 0.000 0.711 120 A CB 1.234 20.257 19.000 0.039 0.000 1.240 120 A HN 0.914 nan 8.150 nan 0.000 0.420 121 N N 1.217 119.933 118.700 0.026 0.000 2.776 121 N HA 0.383 5.123 4.740 0.000 0.000 0.215 121 N C 0.263 175.775 175.510 0.002 0.000 1.347 121 N CA 0.538 53.599 53.050 0.018 0.000 1.323 121 N CB 0.192 38.693 38.487 0.023 0.000 1.547 121 N HN 1.846 nan 8.380 nan 0.000 0.582 122 A N 0.142 122.963 122.820 0.001 0.000 5.483 122 A HA -0.373 3.947 4.320 0.000 0.000 0.309 122 A C 1.558 179.106 177.584 -0.060 0.000 1.898 122 A CA 1.453 53.477 52.037 -0.021 0.000 0.716 122 A CB -2.104 16.882 19.000 -0.024 0.000 1.309 122 A HN 1.130 nan 8.150 nan 0.000 0.380 123 C N -1.273 117.935 119.300 -0.154 0.000 2.613 123 C HA 0.684 5.145 4.460 0.000 0.000 0.273 123 C C 1.707 176.566 174.990 -0.218 0.000 1.304 123 C CA 0.646 59.477 59.018 -0.313 0.000 1.702 123 C CB -1.831 25.354 27.740 -0.925 0.000 1.792 123 C HN 0.557 nan 8.230 nan 0.000 0.588 124 L N 0.344 121.514 121.223 -0.088 0.000 2.693 124 L HA 0.281 4.621 4.340 0.000 0.000 0.235 124 L C 2.648 179.545 176.870 0.046 0.000 1.127 124 L CA 0.616 55.448 54.840 -0.014 0.000 0.914 124 L CB -0.252 41.806 42.059 -0.002 0.000 1.193 124 L HN 0.313 nan 8.230 nan 0.000 0.502 125 A N 0.214 123.062 122.820 0.046 0.000 2.019 125 A HA -0.228 4.092 4.320 0.000 0.000 0.219 125 A C 2.035 179.663 177.584 0.074 0.000 1.164 125 A CA 1.260 53.331 52.037 0.056 0.000 0.644 125 A CB -0.540 18.489 19.000 0.049 0.000 0.805 125 A HN 0.398 nan 8.150 nan 0.000 0.449 126 F N 0.440 120.388 119.950 -0.003 0.000 2.146 126 F HA -0.124 4.404 4.527 0.001 0.000 0.298 126 F C 1.968 177.764 175.800 -0.007 0.000 1.096 126 F CA 1.689 59.686 58.000 -0.005 0.000 1.275 126 F CB -0.121 38.878 39.000 -0.003 0.000 1.008 126 F HN 0.178 nan 8.300 nan 0.000 0.480 127 I N 0.175 120.870 120.570 0.208 0.000 2.226 127 I HA -0.355 3.815 4.170 0.000 0.000 0.245 127 I C 2.024 178.189 176.117 0.080 0.000 1.100 127 I CA 1.131 62.520 61.300 0.147 0.000 1.374 127 I CB -0.648 37.454 38.000 0.171 0.000 1.057 127 I HN 0.169 nan 8.210 nan 0.000 0.413 128 N N 1.250 119.985 118.700 0.059 0.000 2.104 128 N HA -0.145 4.595 4.740 0.000 0.000 0.190 128 N C 1.931 177.445 175.510 0.008 0.000 1.024 128 N CA 1.779 54.860 53.050 0.051 0.000 0.853 128 N CB -0.780 37.735 38.487 0.046 0.000 1.008 128 N HN 0.453 nan 8.380 nan 0.000 0.424 129 G N 1.253 110.000 108.800 -0.088 0.000 2.418 129 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 129 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 129 G C 1.660 176.429 174.900 -0.218 0.000 1.158 129 G CA 0.640 45.632 45.100 -0.180 0.000 0.771 129 G HN 0.203 nan 8.290 nan 0.000 0.545 130 M N 0.665 120.101 119.600 -0.274 0.000 2.082 130 M HA -0.101 4.379 4.480 0.000 0.000 0.258 130 M C 2.099 178.329 176.300 -0.117 0.000 1.069 130 M CA 1.713 56.849 55.300 -0.274 0.000 1.102 130 M CB -0.346 32.019 32.600 -0.392 0.000 1.336 130 M HN 0.079 nan 8.290 nan 0.000 0.404 131 D N 0.383 120.818 120.400 0.059 0.000 2.144 131 D HA -0.051 4.590 4.640 0.000 0.000 0.200 131 D C 1.929 178.277 176.300 0.081 0.000 0.978 131 D CA 1.209 55.332 54.000 0.205 0.000 0.833 131 D CB -0.246 40.734 40.800 0.301 0.000 0.961 131 D HN 0.376 nan 8.370 nan 0.000 0.470 132 I N 1.147 121.748 120.570 0.052 0.000 2.179 132 I HA -0.256 3.915 4.170 0.000 0.000 0.242 132 I C 2.465 178.586 176.117 0.007 0.000 1.088 132 I CA 1.049 62.390 61.300 0.067 0.000 1.357 132 I CB -0.148 37.933 38.000 0.134 0.000 1.051 132 I HN -0.078 nan 8.210 nan 0.000 0.409 133 A N 0.679 123.460 122.820 -0.066 0.000 1.877 133 A HA -0.195 4.125 4.320 0.000 0.000 0.216 133 A C 2.549 180.037 177.584 -0.160 0.000 1.186 133 A CA 1.900 53.871 52.037 -0.109 0.000 0.620 133 A CB -0.990 17.918 19.000 -0.155 0.000 0.822 133 A HN 0.431 nan 8.150 nan 0.000 0.443 134 A N -0.017 122.645 122.820 -0.263 0.000 1.917 134 A HA -0.231 4.090 4.320 0.000 0.000 0.219 134 A C 2.235 179.510 177.584 -0.515 0.000 1.182 134 A CA 1.720 53.432 52.037 -0.541 0.000 0.633 134 A CB -0.531 17.808 19.000 -1.103 0.000 0.819 134 A HN 0.593 nan 8.150 nan 0.000 0.448 135 R N -1.122 119.217 120.500 -0.268 0.000 2.096 135 R HA -0.048 4.292 4.340 0.000 0.000 0.235 135 R C 2.237 178.533 176.300 -0.008 0.000 1.127 135 R CA 1.589 57.684 56.100 -0.007 0.000 0.968 135 R CB -0.419 29.955 30.300 0.123 0.000 0.861 135 R HN 0.567 nan 8.270 nan 0.000 0.440 136 M N 0.519 120.103 119.600 -0.027 0.000 2.099 136 M HA -0.148 4.332 4.480 0.000 0.000 0.262 136 M C 2.269 178.548 176.300 -0.035 0.000 1.067 136 M CA 1.642 56.934 55.300 -0.012 0.000 1.124 136 M CB -0.310 32.290 32.600 0.000 0.000 1.353 136 M HN 0.106 nan 8.290 nan 0.000 0.410 137 L N -0.185 120.992 121.223 -0.077 0.000 2.017 137 L HA -0.221 4.119 4.340 0.000 0.000 0.208 137 L C 2.492 179.322 176.870 -0.067 0.000 1.073 137 L CA 1.375 56.160 54.840 -0.092 0.000 0.745 137 L CB -0.571 41.407 42.059 -0.134 0.000 0.894 137 L HN 0.271 nan 8.230 nan 0.000 0.432 138 E N 0.288 120.452 120.200 -0.060 0.000 2.153 138 E HA -0.229 4.121 4.350 0.000 0.000 0.194 138 E C 2.224 178.839 176.600 0.024 0.000 0.988 138 E CA 1.187 57.593 56.400 0.009 0.000 0.811 138 E CB 0.022 29.786 29.700 0.106 0.000 0.746 138 E HN 0.169 nan 8.360 nan 0.000 0.466 139 R N -1.543 118.968 120.500 0.018 0.000 2.275 139 R HA 0.076 4.417 4.340 0.000 0.000 0.199 139 R C 1.027 177.330 176.300 0.006 0.000 0.989 139 R CA 0.754 56.866 56.100 0.020 0.000 1.016 139 R CB 0.146 30.461 30.300 0.025 0.000 0.918 139 R HN 0.352 nan 8.270 nan 0.000 0.473 140 G N 0.332 109.126 108.800 -0.009 0.000 2.179 140 G HA2 -0.314 3.647 3.960 0.000 0.000 0.260 140 G HA3 -0.314 3.647 3.960 0.000 0.000 0.260 140 G C 0.511 175.407 174.900 -0.007 0.000 0.977 140 G CA 0.530 45.621 45.100 -0.014 0.000 0.641 140 G HN 0.470 nan 8.290 nan 0.000 0.533 141 E N -0.282 119.918 120.200 -0.001 0.000 2.153 141 E HA 0.112 4.462 4.350 0.000 0.000 0.194 141 E C 1.537 178.144 176.600 0.013 0.000 0.988 141 E CA 1.307 57.713 56.400 0.011 0.000 0.811 141 E CB 0.003 29.713 29.700 0.017 0.000 0.746 141 E HN 0.924 nan 8.360 nan 0.000 0.466 142 I N -3.920 116.646 120.570 -0.006 0.000 3.191 142 I HA 0.323 4.493 4.170 0.000 0.000 0.313 142 I C -0.403 175.685 176.117 -0.048 0.000 1.193 142 I CA -0.928 60.371 61.300 -0.002 0.000 0.968 142 I CB 2.162 40.166 38.000 0.007 0.000 1.262 142 I HN -0.376 nan 8.210 nan 0.000 0.456 143 D N 0.347 120.715 120.400 -0.054 0.000 2.394 143 D HA 0.176 4.816 4.640 0.000 0.000 0.226 143 D C -0.731 175.293 176.300 -0.460 0.000 0.990 143 D CA 1.602 55.468 54.000 -0.223 0.000 0.902 143 D CB 0.310 41.029 40.800 -0.135 0.000 1.038 143 D HN 0.476 nan 8.370 nan 0.000 0.499 144 Y N -0.426 119.854 120.300 -0.033 0.000 2.492 144 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 144 Y C -0.464 175.404 175.900 -0.052 0.000 0.997 144 Y CA -1.298 56.777 58.100 -0.042 0.000 1.025 144 Y CB 2.259 40.697 38.460 -0.037 0.000 1.263 144 Y HN -0.207 nan 8.280 nan 0.000 0.454 145 A N 3.022 125.890 122.820 0.080 0.000 2.414 145 A HA 0.820 5.140 4.320 0.000 0.000 0.306 145 A C -1.733 175.843 177.584 -0.014 0.000 1.054 145 A CA -0.722 51.312 52.037 -0.005 0.000 0.724 145 A CB 1.153 20.112 19.000 -0.069 0.000 1.267 145 A HN 0.763 nan 8.150 nan 0.000 0.418 146 L N 1.907 123.100 121.223 -0.049 0.000 2.307 146 L HA 0.571 4.912 4.340 0.000 0.000 0.282 146 L C -0.810 175.980 176.870 -0.132 0.000 1.051 146 L CA -0.737 54.066 54.840 -0.061 0.000 0.804 146 L CB 1.774 43.804 42.059 -0.049 0.000 1.197 146 L HN 0.462 nan 8.230 nan 0.000 0.431 147 V N 4.388 124.214 119.914 -0.146 0.000 2.409 147 V HA 0.530 4.651 4.120 0.000 0.000 0.291 147 V C -0.210 175.816 176.094 -0.114 0.000 1.020 147 V CA -0.662 61.455 62.300 -0.306 0.000 0.848 147 V CB 1.847 33.277 31.823 -0.654 0.000 0.990 147 V HN 0.519 nan 8.190 nan 0.000 0.430 148 V N 0.645 120.524 119.914 -0.058 0.000 2.962 148 V HA 0.892 5.013 4.120 0.000 0.000 0.313 148 V C -1.307 174.905 176.094 0.197 0.000 1.099 148 V CA -0.542 61.836 62.300 0.130 0.000 0.971 148 V CB 2.432 34.279 31.823 0.041 0.000 1.028 148 V HN 0.817 nan 8.190 nan 0.000 0.430 149 D N 1.813 122.360 120.400 0.246 0.000 2.419 149 D HA 0.483 5.123 4.640 0.000 0.000 0.219 149 D C -0.443 175.951 176.300 0.157 0.000 1.349 149 D CA 0.229 54.362 54.000 0.221 0.000 0.964 149 D CB 1.637 42.658 40.800 0.369 0.000 1.463 149 D HN 1.201 nan 8.370 nan 0.000 0.573 150 G N 2.336 111.204 108.800 0.112 0.000 2.416 150 G HA2 0.576 4.537 3.960 0.000 0.000 0.324 150 G HA3 0.576 4.537 3.960 0.000 0.000 0.324 150 G C -0.557 174.439 174.900 0.160 0.000 1.194 150 G CA -0.427 44.745 45.100 0.119 0.000 0.922 150 G HN 0.207 nan 8.290 nan 0.000 0.467 151 E N 0.673 121.045 120.200 0.287 0.000 2.210 151 E HA 0.490 4.840 4.350 0.000 0.000 0.266 151 E C -0.820 176.041 176.600 0.434 0.000 0.883 151 E CA -0.594 55.966 56.400 0.265 0.000 0.761 151 E CB 2.376 32.197 29.700 0.202 0.000 1.156 151 E HN 0.419 nan 8.360 nan 0.000 0.412 152 T N 0.042 114.789 114.554 0.321 0.000 2.824 152 T HA 0.610 4.960 4.350 0.000 0.000 0.282 152 T C -0.242 174.603 174.700 0.243 0.000 0.993 152 T CA -0.270 62.074 62.100 0.406 0.000 0.967 152 T CB 0.998 70.079 68.868 0.355 0.000 0.960 152 T HN 0.376 nan 8.240 nan 0.000 0.441 153 A N 4.315 127.276 122.820 0.236 0.000 2.508 153 A HA 0.302 4.622 4.320 0.000 0.000 0.257 153 A C 1.585 179.345 177.584 0.295 0.000 1.226 153 A CA -0.150 52.026 52.037 0.232 0.000 0.947 153 A CB -0.252 18.923 19.000 0.292 0.000 1.079 153 A HN 0.772 nan 8.150 nan 0.000 0.531 154 N N 0.462 119.306 118.700 0.239 0.000 2.036 154 N HA -0.187 4.553 4.740 0.000 0.000 0.195 154 N C 1.477 177.102 175.510 0.192 0.000 1.037 154 N CA 1.559 54.734 53.050 0.209 0.000 0.855 154 N CB -0.342 38.250 38.487 0.176 0.000 1.033 154 N HN 0.411 nan 8.380 nan 0.000 0.423 155 L N 0.541 121.844 121.223 0.134 0.000 2.083 155 L HA -0.036 4.304 4.340 0.000 0.000 0.209 155 L C 1.828 178.731 176.870 0.056 0.000 1.083 155 L CA 1.131 56.020 54.840 0.082 0.000 0.752 155 L CB -0.507 41.584 42.059 0.053 0.000 0.899 155 L HN -0.015 nan 8.230 nan 0.000 0.433 156 V N -1.022 118.917 119.914 0.042 0.000 2.332 156 V HA -0.354 3.766 4.120 0.000 0.000 0.248 156 V C 2.253 178.255 176.094 -0.153 0.000 1.055 156 V CA 2.077 64.336 62.300 -0.067 0.000 1.038 156 V CB -0.905 30.844 31.823 -0.123 0.000 0.651 156 V HN 0.432 nan 8.190 nan 0.000 0.450 157 Y N 0.598 120.899 120.300 0.002 0.000 2.220 157 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 157 Y C 2.558 178.458 175.900 -0.000 0.000 1.129 157 Y CA 1.688 59.785 58.100 -0.005 0.000 1.161 157 Y CB -0.318 38.136 38.460 -0.009 0.000 0.997 157 Y HN 0.311 nan 8.280 nan 0.000 0.522 158 E N 0.248 120.532 120.200 0.141 0.000 2.031 158 E HA -0.210 4.140 4.350 0.000 0.000 0.193 158 E C 2.041 178.667 176.600 0.043 0.000 0.994 158 E CA 1.529 57.979 56.400 0.083 0.000 0.800 158 E CB -0.137 29.604 29.700 0.069 0.000 0.752 158 E HN 0.442 nan 8.360 nan 0.000 0.447 159 K N 0.218 120.631 120.400 0.021 0.000 2.001 159 K HA -0.066 4.254 4.320 0.000 0.000 0.208 159 K C 2.415 179.007 176.600 -0.013 0.000 1.048 159 K CA 1.570 57.859 56.287 0.003 0.000 0.932 159 K CB -0.312 32.184 32.500 -0.006 0.000 0.715 159 K HN 0.039 nan 8.250 nan 0.000 0.437 160 T N 2.406 116.931 114.554 -0.048 0.000 2.607 160 T HA -0.165 4.185 4.350 0.000 0.000 0.267 160 T C 1.954 176.634 174.700 -0.032 0.000 1.049 160 T CA 1.350 63.406 62.100 -0.073 0.000 1.162 160 T CB -0.340 68.426 68.868 -0.170 0.000 0.863 160 T HN 0.098 nan 8.240 nan 0.000 0.424 161 L N 0.631 121.850 121.223 -0.006 0.000 2.046 161 L HA -0.091 4.249 4.340 0.000 0.000 0.208 161 L C 2.872 179.760 176.870 0.030 0.000 1.077 161 L CA 1.357 56.215 54.840 0.030 0.000 0.747 161 L CB -0.451 41.650 42.059 0.070 0.000 0.896 161 L HN 0.330 nan 8.230 nan 0.000 0.432 162 E N 0.313 120.528 120.200 0.025 0.000 2.204 162 E HA -0.265 4.085 4.350 0.000 0.000 0.195 162 E C 2.239 178.850 176.600 0.018 0.000 0.990 162 E CA 0.797 57.211 56.400 0.022 0.000 0.821 162 E CB 0.132 29.844 29.700 0.020 0.000 0.750 162 E HN 0.307 nan 8.360 nan 0.000 0.477 163 R N -0.349 120.159 120.500 0.014 0.000 2.152 163 R HA -0.104 4.236 4.340 0.000 0.000 0.232 163 R C 2.175 178.490 176.300 0.025 0.000 1.117 163 R CA 1.081 57.191 56.100 0.016 0.000 0.981 163 R CB 0.052 30.358 30.300 0.011 0.000 0.870 163 R HN 0.139 nan 8.270 nan 0.000 0.451 164 M N -0.155 119.465 119.600 0.034 0.000 2.175 164 M HA -0.080 4.401 4.480 0.000 0.000 0.264 164 M C 1.872 178.185 176.300 0.021 0.000 1.063 164 M CA 1.744 57.070 55.300 0.043 0.000 1.119 164 M CB -1.289 31.348 32.600 0.062 0.000 1.377 164 M HN 0.074 nan 8.290 nan 0.000 0.415 165 T N -0.506 114.060 114.554 0.019 0.000 2.946 165 T HA -0.105 4.245 4.350 0.000 0.000 0.270 165 T C 1.130 175.833 174.700 0.004 0.000 1.129 165 T CA 0.968 63.075 62.100 0.012 0.000 1.103 165 T CB -0.532 68.344 68.868 0.013 0.000 0.839 165 T HN 0.375 nan 8.240 nan 0.000 0.544 166 S N 2.340 118.042 115.700 0.004 0.000 2.416 166 S HA 0.235 4.705 4.470 0.000 0.000 0.287 166 S C -1.210 173.382 174.600 -0.013 0.000 1.139 166 S CA -1.913 56.286 58.200 -0.001 0.000 1.058 166 S CB 1.022 64.224 63.200 0.004 0.000 0.967 166 S HN 0.050 nan 8.310 nan 0.000 0.495 167 P HA -0.157 nan 4.420 nan 0.000 0.220 167 P C 0.223 177.508 177.300 -0.024 0.000 1.142 167 P CA 1.305 64.392 63.100 -0.023 0.000 0.801 167 P CB 0.062 31.753 31.700 -0.015 0.000 0.764 168 D N -1.216 119.175 120.400 -0.015 0.000 2.348 168 D HA 0.009 4.649 4.640 0.000 0.000 0.211 168 D C 0.276 176.571 176.300 -0.009 0.000 0.998 168 D CA 0.105 54.099 54.000 -0.010 0.000 0.873 168 D CB -0.021 40.777 40.800 -0.002 0.000 0.925 168 D HN -0.027 nan 8.370 nan 0.000 0.524 169 V N 2.092 121.998 119.914 -0.013 0.000 2.540 169 V HA 0.069 4.189 4.120 0.000 0.000 0.297 169 V C 1.061 177.148 176.094 -0.012 0.000 1.024 169 V CA -0.017 62.284 62.300 0.002 0.000 1.105 169 V CB 0.505 32.339 31.823 0.019 0.000 0.938 169 V HN 0.232 nan 8.190 nan 0.000 0.482 170 T N 0.997 115.560 114.554 0.015 0.000 2.847 170 T HA 0.265 4.615 4.350 0.000 0.000 0.279 170 T C 1.005 175.734 174.700 0.049 0.000 0.984 170 T CA -0.257 61.851 62.100 0.015 0.000 0.988 170 T CB 1.434 70.316 68.868 0.023 0.000 1.040 170 T HN 0.730 nan 8.240 nan 0.000 0.528 171 E N 0.023 120.251 120.200 0.046 0.000 2.072 171 E HA -0.192 4.158 4.350 0.000 0.000 0.191 171 E C 1.987 178.668 176.600 0.136 0.000 0.985 171 E CA 1.218 57.678 56.400 0.101 0.000 0.801 171 E CB -0.062 29.682 29.700 0.073 0.000 0.750 171 E HN 0.882 nan 8.360 nan 0.000 0.452 172 E N 0.663 120.913 120.200 0.084 0.000 2.085 172 E HA -0.288 4.062 4.350 0.000 0.000 0.194 172 E C 2.044 178.683 176.600 0.066 0.000 0.994 172 E CA 1.662 58.101 56.400 0.066 0.000 0.801 172 E CB -0.084 29.644 29.700 0.045 0.000 0.743 172 E HN 0.352 nan 8.360 nan 0.000 0.453 173 E N -0.439 119.805 120.200 0.073 0.000 2.047 173 E HA -0.222 4.128 4.350 0.000 0.000 0.191 173 E C 1.972 178.626 176.600 0.090 0.000 0.987 173 E CA 1.110 57.549 56.400 0.065 0.000 0.799 173 E CB -0.402 29.332 29.700 0.056 0.000 0.752 173 E HN 0.352 nan 8.360 nan 0.000 0.449 174 F N 1.796 121.719 119.950 -0.044 0.000 2.120 174 F HA -0.175 4.353 4.527 0.001 0.000 0.300 174 F C 2.271 178.034 175.800 -0.063 0.000 1.095 174 F CA 1.854 59.811 58.000 -0.072 0.000 1.249 174 F CB -0.098 38.848 39.000 -0.089 0.000 0.995 174 F HN -0.061 nan 8.300 nan 0.000 0.480 175 R N -0.065 120.434 120.500 -0.002 0.000 2.096 175 R HA -0.164 4.176 4.340 0.000 0.000 0.235 175 R C 1.874 178.106 176.300 -0.113 0.000 1.127 175 R CA 1.753 57.801 56.100 -0.087 0.000 0.968 175 R CB -0.636 29.680 30.300 0.025 0.000 0.861 175 R HN 0.401 nan 8.270 nan 0.000 0.440 176 N N 0.337 118.995 118.700 -0.070 0.000 2.244 176 N HA -0.135 4.606 4.740 0.000 0.000 0.183 176 N C 1.323 176.765 175.510 -0.113 0.000 1.016 176 N CA 0.969 53.977 53.050 -0.069 0.000 0.866 176 N CB 0.117 38.585 38.487 -0.033 0.000 0.980 176 N HN 0.295 nan 8.380 nan 0.000 0.430 177 E N 0.542 120.649 120.200 -0.154 0.000 2.107 177 E HA -0.081 4.269 4.350 0.000 0.000 0.191 177 E C 1.789 178.234 176.600 -0.258 0.000 0.982 177 E CA 0.555 56.842 56.400 -0.188 0.000 0.809 177 E CB -0.039 29.560 29.700 -0.168 0.000 0.756 177 E HN 0.337 nan 8.360 nan 0.000 0.459 178 L N 0.787 121.790 121.223 -0.366 0.000 2.079 178 L HA -0.231 4.110 4.340 0.000 0.000 0.210 178 L C 2.554 179.325 176.870 -0.164 0.000 1.081 178 L CA 1.089 55.737 54.840 -0.320 0.000 0.752 178 L CB -0.442 41.391 42.059 -0.377 0.000 0.896 178 L HN 0.166 nan 8.230 nan 0.000 0.433 179 A N -0.203 122.539 122.820 -0.130 0.000 1.930 179 A HA -0.125 4.195 4.320 0.000 0.000 0.217 179 A C 2.522 180.057 177.584 -0.081 0.000 1.175 179 A CA 1.519 53.514 52.037 -0.071 0.000 0.627 179 A CB -0.639 18.328 19.000 -0.056 0.000 0.815 179 A HN 0.396 nan 8.150 nan 0.000 0.443 180 A N -0.271 122.471 122.820 -0.131 0.000 1.972 180 A HA 0.012 4.332 4.320 0.000 0.000 0.219 180 A C 1.845 179.261 177.584 -0.280 0.000 1.169 180 A CA 1.269 53.196 52.037 -0.183 0.000 0.635 180 A CB -0.533 18.340 19.000 -0.212 0.000 0.810 180 A HN 0.469 nan 8.150 nan 0.000 0.446 181 L N 0.479 121.556 121.223 -0.243 0.000 2.645 181 L HA -0.009 4.331 4.340 0.000 0.000 0.235 181 L C 1.989 178.872 176.870 0.021 0.000 1.150 181 L CA 1.026 55.758 54.840 -0.182 0.000 0.911 181 L CB -0.406 41.603 42.059 -0.083 0.000 1.077 181 L HN 0.605 nan 8.230 nan 0.000 0.438 182 T N -3.663 110.891 114.554 -0.000 0.000 3.069 182 T HA 0.250 4.600 4.350 0.000 0.000 0.252 182 T C 0.621 175.344 174.700 0.039 0.000 1.053 182 T CA -0.234 61.883 62.100 0.028 0.000 0.964 182 T CB 0.001 68.955 68.868 0.143 0.000 1.005 182 T HN 0.046 nan 8.240 nan 0.000 0.532 183 L N 1.288 122.557 121.223 0.077 0.000 2.399 183 L HA 0.726 5.066 4.340 0.000 0.000 0.266 183 L C 0.833 177.805 176.870 0.171 0.000 1.114 183 L CA -0.741 54.162 54.840 0.105 0.000 0.804 183 L CB 1.007 43.106 42.059 0.067 0.000 1.146 183 L HN 0.336 nan 8.230 nan 0.000 0.451 184 G N 0.124 108.984 108.800 0.099 0.000 2.642 184 G HA2 0.517 4.477 3.960 0.000 0.000 0.293 184 G HA3 0.517 4.477 3.960 0.000 0.000 0.293 184 G C -1.496 173.412 174.900 0.013 0.000 1.341 184 G CA -0.424 44.693 45.100 0.028 0.000 0.916 184 G HN 0.619 nan 8.290 nan 0.000 0.474 185 C N -0.354 118.875 119.300 -0.119 0.000 2.466 185 C HA 0.989 5.449 4.460 0.000 0.000 0.379 185 C C 0.972 175.818 174.990 -0.241 0.000 1.251 185 C CA 0.761 59.643 59.018 -0.226 0.000 2.263 185 C CB 0.392 27.645 27.740 -0.812 0.000 2.511 185 C HN 1.269 nan 8.230 nan 0.000 0.573 186 G N 0.200 109.017 108.800 0.028 0.000 2.328 186 G HA2 0.722 4.682 3.960 0.000 0.000 0.295 186 G HA3 0.722 4.682 3.960 0.000 0.000 0.295 186 G C -1.895 173.247 174.900 0.404 0.000 1.413 186 G CA 0.215 45.381 45.100 0.110 0.000 0.817 186 G HN 1.256 nan 8.290 nan 0.000 0.546 187 A N -1.219 121.806 122.820 0.341 0.000 2.587 187 A HA 1.128 5.448 4.320 0.000 0.000 0.293 187 A C -0.314 177.368 177.584 0.162 0.000 1.087 187 A CA 0.283 52.478 52.037 0.264 0.000 0.692 187 A CB 1.484 20.646 19.000 0.270 0.000 1.291 187 A HN 2.601 nan 8.150 nan 0.000 0.407 188 A N -0.423 122.461 122.820 0.107 0.000 2.594 188 A HA 1.047 5.367 4.320 0.000 0.000 0.291 188 A C -0.485 177.177 177.584 0.131 0.000 1.105 188 A CA -0.035 52.042 52.037 0.066 0.000 0.694 188 A CB 1.314 20.254 19.000 -0.101 0.000 1.291 188 A HN 2.671 nan 8.150 nan 0.000 0.410 189 A N 0.489 123.394 122.820 0.141 0.000 2.587 189 A HA 0.876 5.196 4.320 0.000 0.000 0.293 189 A C -0.958 176.763 177.584 0.228 0.000 1.087 189 A CA -0.260 51.913 52.037 0.225 0.000 0.692 189 A CB 1.535 20.610 19.000 0.124 0.000 1.291 189 A HN 1.635 nan 8.150 nan 0.000 0.407 190 M N 1.710 121.464 119.600 0.257 0.000 2.378 190 M HA 0.544 5.024 4.480 0.000 0.000 0.289 190 M C -2.007 174.347 176.300 0.091 0.000 1.136 190 M CA -0.565 54.848 55.300 0.189 0.000 0.917 190 M CB 2.010 34.776 32.600 0.278 0.000 1.669 190 M HN 0.458 nan 8.290 nan 0.000 0.461 191 V N 5.788 125.743 119.914 0.069 0.000 2.383 191 V HA 0.443 4.563 4.120 0.000 0.000 0.275 191 V C -0.078 176.048 176.094 0.054 0.000 1.036 191 V CA -0.259 62.077 62.300 0.060 0.000 0.889 191 V CB 1.400 33.266 31.823 0.071 0.000 0.985 191 V HN 0.911 nan 8.190 nan 0.000 0.459 192 M N 4.010 123.624 119.600 0.024 0.000 2.478 192 M HA 0.842 5.322 4.480 0.000 0.000 0.327 192 M C -0.122 176.167 176.300 -0.018 0.000 1.187 192 M CA -0.325 54.965 55.300 -0.017 0.000 1.022 192 M CB 2.108 34.658 32.600 -0.085 0.000 1.629 192 M HN 0.714 nan 8.290 nan 0.000 0.461 193 A N 1.430 124.199 122.820 -0.086 0.000 2.609 193 A HA 0.709 5.029 4.320 0.000 0.000 0.291 193 A C -1.192 176.257 177.584 -0.225 0.000 1.096 193 A CA -0.946 50.939 52.037 -0.253 0.000 0.684 193 A CB 1.504 20.319 19.000 -0.308 0.000 1.282 193 A HN 0.846 nan 8.150 nan 0.000 0.412 194 R N 0.539 120.862 120.500 -0.296 0.000 2.491 194 R HA 0.296 4.637 4.340 0.000 0.000 0.283 194 R C 0.685 176.902 176.300 -0.139 0.000 1.072 194 R CA 0.228 56.220 56.100 -0.180 0.000 1.048 194 R CB 0.494 30.692 30.300 -0.170 0.000 0.983 194 R HN 0.788 nan 8.270 nan 0.000 0.450 195 T N 2.230 116.737 114.554 -0.078 0.000 2.778 195 T HA -0.214 4.136 4.350 0.000 0.000 0.269 195 T C 1.519 176.189 174.700 -0.051 0.000 1.050 195 T CA 2.023 64.091 62.100 -0.053 0.000 1.137 195 T CB -0.073 68.781 68.868 -0.023 0.000 0.860 195 T HN 0.717 nan 8.240 nan 0.000 0.468 196 E N 1.069 121.237 120.200 -0.053 0.000 2.274 196 E HA -0.028 4.322 4.350 0.000 0.000 0.194 196 E C 1.923 178.500 176.600 -0.038 0.000 0.996 196 E CA 0.703 57.080 56.400 -0.038 0.000 0.840 196 E CB -0.492 29.189 29.700 -0.033 0.000 0.772 196 E HN 0.446 nan 8.360 nan 0.000 0.491 197 L N 1.216 122.399 121.223 -0.065 0.000 2.395 197 L HA 0.039 4.379 4.340 0.000 0.000 0.218 197 L C 0.956 177.828 176.870 0.004 0.000 1.130 197 L CA 0.261 55.078 54.840 -0.039 0.000 0.826 197 L CB 0.306 42.283 42.059 -0.136 0.000 0.941 197 L HN 0.162 nan 8.230 nan 0.000 0.451 198 V N -2.931 116.972 119.914 -0.019 0.000 2.464 198 V HA 0.391 4.511 4.120 0.000 0.000 0.255 198 V C -2.658 173.420 176.094 -0.026 0.000 0.946 198 V CA -1.664 60.634 62.300 -0.003 0.000 0.988 198 V CB 0.131 31.956 31.823 0.004 0.000 1.210 198 V HN -0.094 nan 8.190 nan 0.000 0.523 199 P HA 0.258 nan 4.420 nan 0.000 0.268 199 P C 0.161 177.440 177.300 -0.035 0.000 1.204 199 P CA 0.831 63.916 63.100 -0.025 0.000 0.768 199 P CB 1.361 33.052 31.700 -0.015 0.000 0.842 200 D N -0.350 120.023 120.400 -0.045 0.000 2.876 200 D HA -0.154 4.486 4.640 0.000 0.000 0.196 200 D C 0.194 176.424 176.300 -0.117 0.000 1.014 200 D CA 1.443 55.406 54.000 -0.061 0.000 1.012 200 D CB -1.420 39.354 40.800 -0.043 0.000 1.080 200 D HN 0.616 nan 8.370 nan 0.000 0.438 201 A N 0.108 122.855 122.820 -0.123 0.000 2.425 201 A HA 0.530 4.851 4.320 0.000 0.000 0.242 201 A C -2.051 175.378 177.584 -0.260 0.000 1.077 201 A CA -0.590 51.327 52.037 -0.201 0.000 0.781 201 A CB 0.205 19.127 19.000 -0.131 0.000 1.020 201 A HN 0.102 nan 8.150 nan 0.000 0.494 202 P HA 0.092 nan 4.420 nan 0.000 0.267 202 P C -0.310 176.925 177.300 -0.108 0.000 1.201 202 P CA 0.221 63.099 63.100 -0.370 0.000 0.775 202 P CB 0.362 31.675 31.700 -0.646 0.000 0.854 203 R N 2.302 122.806 120.500 0.008 0.000 2.589 203 R HA 0.389 4.730 4.340 0.000 0.000 0.293 203 R C -1.491 174.923 176.300 0.190 0.000 0.963 203 R CA -0.713 55.433 56.100 0.076 0.000 0.905 203 R CB 0.607 30.943 30.300 0.060 0.000 1.144 203 R HN 0.378 nan 8.270 nan 0.000 0.459 204 Y N 3.934 124.279 120.300 0.074 0.000 2.342 204 Y HA 0.280 4.829 4.550 -0.001 0.000 0.338 204 Y C 0.035 176.050 175.900 0.191 0.000 0.965 204 Y CA -0.701 57.476 58.100 0.128 0.000 1.159 204 Y CB 1.571 40.085 38.460 0.090 0.000 1.157 204 Y HN 0.703 nan 8.280 nan 0.000 0.486 205 K N 4.042 124.295 120.400 -0.245 0.000 2.305 205 K HA 0.286 4.606 4.320 0.000 0.000 0.199 205 K C 0.853 177.218 176.600 -0.392 0.000 1.047 205 K CA 0.680 56.842 56.287 -0.209 0.000 0.976 205 K CB 0.027 32.465 32.500 -0.103 0.000 0.765 205 K HN 1.007 nan 8.250 nan 0.000 0.474 206 G N 0.001 108.232 108.800 -0.948 0.000 2.587 206 G HA2 0.027 3.987 3.960 0.000 0.000 0.212 206 G HA3 0.027 3.987 3.960 0.000 0.000 0.212 206 G C -0.065 174.651 174.900 -0.306 0.000 1.327 206 G CA -0.710 44.050 45.100 -0.566 0.000 0.898 206 G HN 0.508 nan 8.290 nan 0.000 0.551 207 G N -2.567 106.118 108.800 -0.192 0.000 2.529 207 G HA2 0.892 4.852 3.960 0.000 0.000 0.238 207 G HA3 0.892 4.852 3.960 0.000 0.000 0.238 207 G C -0.525 174.264 174.900 -0.185 0.000 1.207 207 G CA 0.978 45.960 45.100 -0.196 0.000 0.928 207 G HN 2.378 nan 8.290 nan 0.000 0.495 208 V N -2.869 116.931 119.914 -0.190 0.000 3.040 208 V HA 0.969 5.089 4.120 0.000 0.000 0.312 208 V C -0.602 175.432 176.094 -0.101 0.000 1.115 208 V CA -0.628 61.578 62.300 -0.157 0.000 0.998 208 V CB 1.539 33.241 31.823 -0.202 0.000 1.042 208 V HN 0.953 nan 8.190 nan 0.000 0.433 209 T N 3.206 117.719 114.554 -0.067 0.000 2.916 209 T HA 0.707 5.057 4.350 0.000 0.000 0.298 209 T C -0.781 173.903 174.700 -0.028 0.000 1.031 209 T CA -0.654 61.424 62.100 -0.036 0.000 0.993 209 T CB 1.688 70.551 68.868 -0.009 0.000 1.045 209 T HN 0.798 nan 8.240 nan 0.000 0.454 210 R N 1.345 121.835 120.500 -0.017 0.000 2.888 210 R HA 0.870 5.210 4.340 0.000 0.000 0.266 210 R C -0.513 175.801 176.300 0.024 0.000 1.020 210 R CA -0.844 55.259 56.100 0.005 0.000 0.963 210 R CB 1.996 32.303 30.300 0.012 0.000 1.197 210 R HN 0.844 nan 8.270 nan 0.000 0.481 211 S N -1.204 114.520 115.700 0.039 0.000 2.618 211 S HA 0.822 5.293 4.470 0.000 0.000 0.277 211 S C -0.991 173.660 174.600 0.085 0.000 1.138 211 S CA -0.751 57.483 58.200 0.055 0.000 0.844 211 S CB 2.378 65.602 63.200 0.039 0.000 1.127 211 S HN 0.609 nan 8.310 nan 0.000 0.474 212 A N 1.230 124.123 122.820 0.122 0.000 3.370 212 A HA 0.530 4.850 4.320 0.000 0.000 0.295 212 A C 0.737 178.416 177.584 0.158 0.000 1.030 212 A CA -0.011 52.135 52.037 0.181 0.000 0.883 212 A CB -0.579 18.633 19.000 0.353 0.000 1.191 212 A HN 1.204 nan 8.150 nan 0.000 0.507 213 T N -1.237 113.355 114.554 0.063 0.000 3.072 213 T HA -0.105 4.245 4.350 0.000 0.000 0.266 213 T C 1.435 176.118 174.700 -0.028 0.000 1.127 213 T CA 1.011 63.134 62.100 0.038 0.000 1.107 213 T CB -0.218 68.661 68.868 0.018 0.000 0.910 213 T HN 0.654 nan 8.240 nan 0.000 0.513 214 E N 0.943 121.066 120.200 -0.128 0.000 2.333 214 E HA -0.216 4.134 4.350 0.000 0.000 0.200 214 E C 0.645 176.985 176.600 -0.434 0.000 1.010 214 E CA 0.956 57.155 56.400 -0.335 0.000 0.841 214 E CB -0.801 28.599 29.700 -0.500 0.000 0.757 214 E HN 0.865 nan 8.360 nan 0.000 0.508 215 W N 2.032 123.343 121.300 0.018 0.000 3.194 215 W HA 0.175 4.836 4.660 0.001 0.000 0.408 215 W C 1.334 177.864 176.519 0.018 0.000 1.072 215 W CA -0.135 57.223 57.345 0.021 0.000 1.953 215 W CB -0.056 29.420 29.460 0.027 0.000 1.091 215 W HN 0.203 nan 8.180 nan 0.000 0.699 216 N N 0.734 119.523 118.700 0.148 0.000 2.364 216 N HA -0.175 4.566 4.740 0.000 0.000 0.183 216 N C 1.230 176.803 175.510 0.105 0.000 1.022 216 N CA 1.218 54.333 53.050 0.109 0.000 0.883 216 N CB -0.232 38.287 38.487 0.054 0.000 0.965 216 N HN 0.064 nan 8.380 nan 0.000 0.438 217 K N 0.031 120.501 120.400 0.116 0.000 2.486 217 K HA 0.146 4.467 4.320 0.000 0.000 0.194 217 K C 1.264 177.939 176.600 0.125 0.000 1.033 217 K CA 0.172 56.519 56.287 0.101 0.000 1.004 217 K CB 0.001 32.550 32.500 0.082 0.000 0.798 217 K HN 0.310 nan 8.250 nan 0.000 0.495 218 L N 0.577 121.903 121.223 0.171 0.000 2.275 218 L HA -0.100 4.240 4.340 0.000 0.000 0.215 218 L C 1.247 178.165 176.870 0.081 0.000 1.119 218 L CA 0.283 55.206 54.840 0.138 0.000 0.790 218 L CB -0.416 41.722 42.059 0.131 0.000 0.919 218 L HN 0.315 nan 8.230 nan 0.000 0.443 219 C N -2.501 116.843 119.300 0.073 0.000 3.241 219 C HA 0.787 5.247 4.460 0.000 0.000 0.312 219 C C -0.894 174.121 174.990 0.042 0.000 1.350 219 C CA -1.111 57.936 59.018 0.048 0.000 1.415 219 C CB 2.621 30.382 27.740 0.034 0.000 1.770 219 C HN 0.085 nan 8.230 nan 0.000 0.466 220 R N 0.574 121.093 120.500 0.030 0.000 2.548 220 R HA 0.722 5.062 4.340 0.000 0.000 0.280 220 R C -0.654 175.656 176.300 0.017 0.000 1.061 220 R CA -0.214 55.901 56.100 0.025 0.000 0.915 220 R CB 1.896 32.212 30.300 0.025 0.000 1.210 220 R HN 1.449 nan 8.270 nan 0.000 0.442 221 G N 2.272 111.080 108.800 0.014 0.000 2.707 221 G HA2 0.497 4.457 3.960 0.000 0.000 0.299 221 G HA3 0.497 4.457 3.960 0.000 0.000 0.299 221 G C -0.894 174.010 174.900 0.007 0.000 1.442 221 G CA -0.295 44.809 45.100 0.007 0.000 1.009 221 G HN 0.326 nan 8.290 nan 0.000 0.515 222 N N 0.820 119.522 118.700 0.003 0.000 2.577 222 N HA 0.400 5.140 4.740 0.000 0.000 0.285 222 N C 1.580 177.088 175.510 -0.004 0.000 1.309 222 N CA -0.893 52.159 53.050 0.003 0.000 0.798 222 N CB 2.184 40.673 38.487 0.005 0.000 1.463 222 N HN 0.236 nan 8.380 nan 0.000 0.518 223 L N 0.345 121.566 121.223 -0.002 0.000 2.127 223 L HA -0.149 4.191 4.340 0.000 0.000 0.211 223 L C 0.904 177.768 176.870 -0.010 0.000 1.089 223 L CA 1.242 56.078 54.840 -0.008 0.000 0.757 223 L CB -0.112 41.946 42.059 -0.002 0.000 0.899 223 L HN 0.436 nan 8.230 nan 0.000 0.434 224 D N -0.524 119.874 120.400 -0.004 0.000 2.234 224 D HA 0.002 4.642 4.640 0.000 0.000 0.205 224 D C 0.842 177.139 176.300 -0.005 0.000 0.962 224 D CA 0.671 54.669 54.000 -0.003 0.000 0.855 224 D CB 0.293 41.095 40.800 0.003 0.000 0.951 224 D HN 0.167 nan 8.370 nan 0.000 0.500 225 R N -0.177 120.319 120.500 -0.006 0.000 2.563 225 R HA 0.294 4.635 4.340 0.000 0.000 0.262 225 R C -1.954 174.342 176.300 -0.006 0.000 1.128 225 R CA -0.437 55.660 56.100 -0.005 0.000 0.969 225 R CB 1.163 31.464 30.300 0.003 0.000 1.251 225 R HN -0.053 nan 8.270 nan 0.000 0.442 226 M N 5.447 125.040 119.600 -0.011 0.000 2.259 226 M HA 0.472 4.952 4.480 0.000 0.000 0.304 226 M C -1.809 174.489 176.300 -0.003 0.000 1.019 226 M CA -0.772 54.522 55.300 -0.009 0.000 0.922 226 M CB 1.984 34.571 32.600 -0.022 0.000 1.600 226 M HN 0.408 nan 8.290 nan 0.000 0.433 227 V N 3.445 123.363 119.914 0.007 0.000 2.680 227 V HA 0.797 4.917 4.120 0.000 0.000 0.309 227 V C -0.253 175.852 176.094 0.019 0.000 1.052 227 V CA -0.410 61.898 62.300 0.014 0.000 0.908 227 V CB 2.197 34.032 31.823 0.020 0.000 1.001 227 V HN 0.960 nan 8.190 nan 0.000 0.431 228 T N -0.842 113.725 114.554 0.020 0.000 2.868 228 T HA 0.502 4.853 4.350 0.000 0.000 0.306 228 T C -1.419 173.299 174.700 0.028 0.000 1.224 228 T CA -0.678 61.437 62.100 0.024 0.000 1.012 228 T CB 2.257 71.134 68.868 0.014 0.000 1.221 228 T HN 0.548 nan 8.240 nan 0.000 0.499 229 D N 1.697 122.115 120.400 0.031 0.000 2.458 229 D HA 0.246 4.886 4.640 0.000 0.000 0.258 229 D C 1.535 177.843 176.300 0.014 0.000 1.134 229 D CA -0.255 53.760 54.000 0.026 0.000 0.915 229 D CB 1.327 42.147 40.800 0.034 0.000 1.028 229 D HN 0.762 nan 8.370 nan 0.000 0.508 230 T N 0.746 115.314 114.554 0.023 0.000 2.915 230 T HA -0.140 4.210 4.350 0.000 0.000 0.269 230 T C 1.814 176.529 174.700 0.026 0.000 1.071 230 T CA 0.613 62.737 62.100 0.040 0.000 1.132 230 T CB 0.152 69.058 68.868 0.064 0.000 0.878 230 T HN 0.295 nan 8.240 nan 0.000 0.479 231 R N 0.651 121.151 120.500 0.000 0.000 2.070 231 R HA 0.054 4.394 4.340 0.000 0.000 0.233 231 R C 2.465 178.727 176.300 -0.064 0.000 1.137 231 R CA 1.439 57.524 56.100 -0.026 0.000 0.945 231 R CB -0.454 29.831 30.300 -0.024 0.000 0.845 231 R HN 0.431 nan 8.270 nan 0.000 0.430 232 L N 0.638 121.805 121.223 -0.093 0.000 2.179 232 L HA -0.100 4.240 4.340 0.000 0.000 0.208 232 L C 2.407 179.143 176.870 -0.224 0.000 1.096 232 L CA 0.540 55.254 54.840 -0.209 0.000 0.779 232 L CB -0.229 41.674 42.059 -0.260 0.000 0.922 232 L HN 0.297 nan 8.230 nan 0.000 0.443 233 L N -0.556 120.603 121.223 -0.107 0.000 2.042 233 L HA -0.276 4.064 4.340 0.000 0.000 0.210 233 L C 2.562 179.414 176.870 -0.030 0.000 1.076 233 L CA 1.069 55.872 54.840 -0.061 0.000 0.749 233 L CB -0.444 41.617 42.059 0.003 0.000 0.893 233 L HN 0.270 nan 8.230 nan 0.000 0.432 234 L N -0.067 121.159 121.223 0.004 0.000 2.005 234 L HA -0.188 4.152 4.340 0.000 0.000 0.207 234 L C 2.300 179.161 176.870 -0.014 0.000 1.072 234 L CA 1.754 56.614 54.840 0.035 0.000 0.744 234 L CB -0.349 41.713 42.059 0.005 0.000 0.895 234 L HN 0.079 nan 8.230 nan 0.000 0.433 235 I N -0.573 119.950 120.570 -0.079 0.000 2.179 235 I HA -0.213 3.957 4.170 0.000 0.000 0.242 235 I C 2.282 178.321 176.117 -0.130 0.000 1.088 235 I CA 1.159 62.398 61.300 -0.102 0.000 1.357 235 I CB -0.377 37.540 38.000 -0.137 0.000 1.051 235 I HN 0.310 nan 8.210 nan 0.000 0.409 236 E N 0.703 120.755 120.200 -0.246 0.000 2.230 236 E HA -0.035 4.315 4.350 0.000 0.000 0.192 236 E C 2.219 178.756 176.600 -0.105 0.000 0.987 236 E CA 0.931 57.148 56.400 -0.305 0.000 0.841 236 E CB -0.282 28.921 29.700 -0.828 0.000 0.783 236 E HN 0.515 nan 8.360 nan 0.000 0.481 237 G N 1.630 110.402 108.800 -0.046 0.000 2.446 237 G HA2 -0.233 3.728 3.960 0.000 0.000 0.217 237 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 237 G C 1.737 176.726 174.900 0.148 0.000 1.168 237 G CA 0.545 45.680 45.100 0.057 0.000 0.771 237 G HN 0.187 nan 8.290 nan 0.000 0.551 238 I N 0.195 120.862 120.570 0.160 0.000 2.252 238 I HA -0.099 4.071 4.170 0.000 0.000 0.245 238 I C 2.803 179.064 176.117 0.240 0.000 1.102 238 I CA 1.080 62.533 61.300 0.256 0.000 1.385 238 I CB -0.093 38.000 38.000 0.155 0.000 1.064 238 I HN 0.112 nan 8.210 nan 0.000 0.414 239 K N 0.317 120.793 120.400 0.126 0.000 2.057 239 K HA -0.209 4.111 4.320 0.000 0.000 0.207 239 K C 2.012 178.705 176.600 0.156 0.000 1.049 239 K CA 1.235 57.599 56.287 0.127 0.000 0.931 239 K CB -0.297 32.248 32.500 0.075 0.000 0.714 239 K HN 0.109 nan 8.250 nan 0.000 0.440 240 L N 1.007 122.312 121.223 0.135 0.000 2.083 240 L HA -0.101 4.239 4.340 0.000 0.000 0.209 240 L C 2.107 179.052 176.870 0.125 0.000 1.083 240 L CA 1.774 56.689 54.840 0.126 0.000 0.752 240 L CB -0.711 41.412 42.059 0.107 0.000 0.899 240 L HN 0.145 nan 8.230 nan 0.000 0.433 241 A N -1.378 121.547 122.820 0.175 0.000 2.015 241 A HA -0.203 4.117 4.320 0.000 0.000 0.219 241 A C 2.155 179.840 177.584 0.168 0.000 1.163 241 A CA 1.468 53.569 52.037 0.106 0.000 0.646 241 A CB -0.431 18.713 19.000 0.241 0.000 0.806 241 A HN 0.648 nan 8.150 nan 0.000 0.448 242 Q N -0.477 119.556 119.800 0.389 0.000 2.050 242 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 242 Q C 2.197 178.368 176.000 0.283 0.000 0.980 242 Q CA 1.727 57.808 55.803 0.464 0.000 0.840 242 Q CB -0.209 28.749 28.738 0.368 0.000 0.898 242 Q HN 0.696 nan 8.270 nan 0.000 0.424 243 K N 0.073 120.584 120.400 0.186 0.000 2.063 243 K HA -0.147 4.173 4.320 0.000 0.000 0.208 243 K C 1.897 178.550 176.600 0.088 0.000 1.048 243 K CA 1.689 58.050 56.287 0.124 0.000 0.928 243 K CB 0.048 32.607 32.500 0.099 0.000 0.713 243 K HN 0.156 nan 8.250 nan 0.000 0.442 244 T N 0.300 114.881 114.554 0.045 0.000 2.857 244 T HA -0.050 4.300 4.350 0.000 0.000 0.266 244 T C 1.508 176.180 174.700 -0.047 0.000 1.048 244 T CA 1.008 63.082 62.100 -0.043 0.000 1.139 244 T CB -0.289 68.508 68.868 -0.119 0.000 0.874 244 T HN 0.191 nan 8.240 nan 0.000 0.455 245 F N 0.772 120.729 119.950 0.012 0.000 2.161 245 F HA -0.035 4.494 4.527 0.002 0.000 0.300 245 F C 2.135 177.965 175.800 0.050 0.000 1.089 245 F CA 0.489 58.512 58.000 0.039 0.000 1.282 245 F CB -0.189 38.803 39.000 -0.014 0.000 1.010 245 F HN 0.075 nan 8.300 nan 0.000 0.485 246 L N -0.258 121.113 121.223 0.246 0.000 2.046 246 L HA -0.179 4.162 4.340 0.000 0.000 0.208 246 L C 2.533 179.448 176.870 0.075 0.000 1.077 246 L CA 1.501 56.429 54.840 0.148 0.000 0.747 246 L CB -0.540 41.591 42.059 0.120 0.000 0.896 246 L HN 0.084 nan 8.230 nan 0.000 0.432 247 A N -0.415 122.424 122.820 0.031 0.000 1.933 247 A HA -0.147 4.173 4.320 0.000 0.000 0.218 247 A C 2.368 179.896 177.584 -0.093 0.000 1.175 247 A CA 1.650 53.667 52.037 -0.033 0.000 0.628 247 A CB -0.917 18.048 19.000 -0.059 0.000 0.814 247 A HN 0.556 nan 8.150 nan 0.000 0.444 248 A N -0.318 122.430 122.820 -0.121 0.000 2.016 248 A HA 0.010 4.330 4.320 0.000 0.000 0.217 248 A C 2.088 179.598 177.584 -0.123 0.000 1.162 248 A CA 1.657 53.495 52.037 -0.332 0.000 0.662 248 A CB -0.374 18.236 19.000 -0.651 0.000 0.812 248 A HN 0.516 nan 8.150 nan 0.000 0.450 249 R N 0.331 120.881 120.500 0.083 0.000 2.083 249 R HA -0.173 4.168 4.340 0.000 0.000 0.237 249 R C 2.064 178.393 176.300 0.049 0.000 1.137 249 R CA 2.414 58.592 56.100 0.129 0.000 0.951 249 R CB -0.622 29.758 30.300 0.134 0.000 0.851 249 R HN 0.631 nan 8.270 nan 0.000 0.434 250 Q N -0.562 119.243 119.800 0.009 0.000 2.049 250 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 250 Q C 2.192 178.168 176.000 -0.040 0.000 0.971 250 Q CA 1.717 57.516 55.803 -0.008 0.000 0.833 250 Q CB -0.115 28.616 28.738 -0.012 0.000 0.896 250 Q HN 0.353 nan 8.270 nan 0.000 0.434 251 V N -0.628 119.233 119.914 -0.088 0.000 2.599 251 V HA -0.002 4.118 4.120 0.000 0.000 0.245 251 V C 1.492 177.504 176.094 -0.137 0.000 1.046 251 V CA 1.088 63.318 62.300 -0.117 0.000 1.065 251 V CB 0.049 31.789 31.823 -0.137 0.000 0.703 251 V HN 0.295 nan 8.190 nan 0.000 0.464 252 L N 0.847 121.948 121.223 -0.202 0.000 2.616 252 L HA 0.512 4.852 4.340 0.000 0.000 0.229 252 L C 1.771 178.670 176.870 0.048 0.000 1.110 252 L CA 0.756 55.495 54.840 -0.168 0.000 0.884 252 L CB -0.003 41.748 42.059 -0.513 0.000 1.115 252 L HN 0.548 nan 8.230 nan 0.000 0.481 253 G N -1.067 107.773 108.800 0.067 0.000 2.143 253 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 253 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 253 G C -0.188 174.889 174.900 0.296 0.000 0.991 253 G CA -0.473 44.717 45.100 0.150 0.000 0.689 253 G HN 0.136 nan 8.290 nan 0.000 0.522 254 W N 0.387 121.723 121.300 0.061 0.000 2.193 254 W HA 0.577 5.244 4.660 0.012 0.000 0.338 254 W C 0.523 177.082 176.519 0.066 0.000 1.310 254 W CA 0.225 57.620 57.345 0.083 0.000 1.243 254 W CB 0.570 30.124 29.460 0.157 0.000 1.165 254 W HN 1.025 nan 8.180 nan 0.000 0.566 255 A N 1.992 124.933 122.820 0.201 0.000 2.608 255 A HA 0.430 4.750 4.320 0.000 0.000 0.292 255 A C -0.122 177.490 177.584 0.048 0.000 1.066 255 A CA -0.256 51.843 52.037 0.104 0.000 0.676 255 A CB 1.035 20.082 19.000 0.079 0.000 1.277 255 A HN 0.549 nan 8.150 nan 0.000 0.413 256 V N 0.462 120.394 119.914 0.031 0.000 2.407 256 V HA -0.136 3.984 4.120 0.000 0.000 0.248 256 V C 1.440 177.554 176.094 0.034 0.000 1.055 256 V CA 2.857 65.184 62.300 0.045 0.000 1.049 256 V CB -0.489 31.340 31.823 0.010 0.000 0.662 256 V HN 0.827 nan 8.190 nan 0.000 0.455 257 D N -0.451 119.959 120.400 0.016 0.000 2.348 257 D HA -0.058 4.582 4.640 0.000 0.000 0.216 257 D C 1.881 178.175 176.300 -0.010 0.000 0.970 257 D CA 0.557 54.561 54.000 0.007 0.000 0.889 257 D CB 0.080 40.885 40.800 0.008 0.000 0.912 257 D HN 0.535 nan 8.370 nan 0.000 0.524 258 E N -0.047 120.141 120.200 -0.020 0.000 2.447 258 E HA 0.116 4.467 4.350 0.000 0.000 0.195 258 E C 0.639 177.164 176.600 -0.124 0.000 1.028 258 E CA 0.043 56.418 56.400 -0.041 0.000 0.876 258 E CB 0.769 30.469 29.700 -0.001 0.000 0.885 258 E HN 0.307 nan 8.360 nan 0.000 0.500 259 L N 1.658 122.764 121.223 -0.195 0.000 2.296 259 L HA 0.252 4.592 4.340 0.000 0.000 0.286 259 L C 0.890 177.554 176.870 -0.344 0.000 1.023 259 L CA -0.427 54.164 54.840 -0.415 0.000 0.812 259 L CB 1.596 43.179 42.059 -0.794 0.000 1.223 259 L HN -0.219 nan 8.230 nan 0.000 0.421 260 D N 0.872 121.082 120.400 -0.316 0.000 2.216 260 D HA 0.030 4.671 4.640 0.000 0.000 0.208 260 D C 0.287 176.456 176.300 -0.218 0.000 0.960 260 D CA 0.986 54.867 54.000 -0.199 0.000 0.861 260 D CB 0.750 41.467 40.800 -0.138 0.000 0.985 260 D HN 0.446 nan 8.370 nan 0.000 0.493 261 Q N -0.272 119.318 119.800 -0.351 0.000 2.379 261 Q HA 0.358 4.698 4.340 0.000 0.000 0.278 261 Q C -1.366 174.363 176.000 -0.451 0.000 1.068 261 Q CA -0.530 55.120 55.803 -0.255 0.000 0.816 261 Q CB 2.260 30.890 28.738 -0.180 0.000 1.387 261 Q HN -0.054 nan 8.270 nan 0.000 0.413 262 F N 0.462 120.380 119.950 -0.053 0.000 2.449 262 F HA 0.433 4.955 4.527 -0.008 0.000 0.342 262 F C 0.117 175.911 175.800 -0.010 0.000 1.127 262 F CA -0.854 57.133 58.000 -0.021 0.000 0.975 262 F CB 1.608 40.633 39.000 0.043 0.000 1.146 262 F HN 0.080 nan 8.300 nan 0.000 0.444 263 V N 5.888 125.880 119.914 0.130 0.000 2.293 263 V HA 0.420 4.540 4.120 0.000 0.000 0.275 263 V C -0.038 176.111 176.094 0.091 0.000 1.021 263 V CA -0.499 61.845 62.300 0.073 0.000 0.815 263 V CB 0.698 32.538 31.823 0.028 0.000 1.025 263 V HN 0.557 nan 8.190 nan 0.000 0.448 264 I N 3.359 123.964 120.570 0.058 0.000 2.474 264 I HA 0.409 4.579 4.170 0.000 0.000 0.294 264 I C -0.073 176.038 176.117 -0.010 0.000 1.005 264 I CA -0.960 60.344 61.300 0.007 0.000 1.113 264 I CB 1.993 39.945 38.000 -0.080 0.000 1.289 264 I HN 0.610 nan 8.210 nan 0.000 0.436 265 H N 5.667 124.682 119.070 -0.091 0.000 2.848 265 H HA 0.199 4.755 4.556 0.000 0.000 0.341 265 H C -0.958 174.294 175.328 -0.128 0.000 1.060 265 H CA 0.538 56.537 56.048 -0.082 0.000 1.444 265 H CB 0.677 30.400 29.762 -0.065 0.000 1.446 265 H HN 0.475 nan 8.280 nan 0.000 0.583 266 Q N 3.480 122.840 119.800 -0.733 0.000 2.353 266 Q HA 0.351 4.691 4.340 0.000 0.000 0.268 266 Q C -0.211 175.387 176.000 -0.670 0.000 1.045 266 Q CA -0.900 54.561 55.803 -0.570 0.000 0.811 266 Q CB 2.676 31.215 28.738 -0.331 0.000 1.305 266 Q HN 0.549 nan 8.270 nan 0.000 0.447 267 V N 0.281 119.850 119.914 -0.574 0.000 3.379 267 V HA 0.123 4.244 4.120 0.000 0.000 0.249 267 V C -0.079 175.600 176.094 -0.692 0.000 1.184 267 V CA 1.001 63.007 62.300 -0.490 0.000 1.106 267 V CB 1.084 32.645 31.823 -0.437 0.000 0.826 267 V HN 0.900 nan 8.190 nan 0.000 0.465 268 S N -1.384 113.771 115.700 -0.908 0.000 2.578 268 S HA 0.353 4.823 4.470 0.000 0.000 0.272 268 S C 0.246 174.451 174.600 -0.659 0.000 1.145 268 S CA -0.191 57.407 58.200 -1.004 0.000 0.835 268 S CB 1.747 64.826 63.200 -0.202 0.000 1.104 268 S HN 0.142 nan 8.310 nan 0.000 0.458 269 R N 1.329 121.548 120.500 -0.467 0.000 2.094 269 R HA -0.013 4.328 4.340 0.000 0.000 0.239 269 R C -0.820 175.435 176.300 -0.075 0.000 1.137 269 R CA 2.381 58.386 56.100 -0.158 0.000 0.943 269 R CB -1.394 28.908 30.300 0.004 0.000 0.850 269 R HN 0.654 nan 8.270 nan 0.000 0.433 270 P HA -0.109 nan 4.420 nan 0.000 0.219 270 P C 0.422 177.681 177.300 -0.069 0.000 1.150 270 P CA 1.493 64.564 63.100 -0.048 0.000 0.814 270 P CB -0.120 31.542 31.700 -0.063 0.000 0.787 271 H N -0.338 118.667 119.070 -0.110 0.000 2.353 271 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 271 H C 2.068 177.381 175.328 -0.026 0.000 1.090 271 H CA 2.249 58.254 56.048 -0.072 0.000 1.327 271 H CB -1.222 28.470 29.762 -0.117 0.000 1.383 271 H HN 0.069 nan 8.280 nan 0.000 0.508 272 T N 0.163 114.741 114.554 0.041 0.000 2.777 272 T HA -0.129 4.221 4.350 0.000 0.000 0.266 272 T C 2.346 177.110 174.700 0.107 0.000 1.040 272 T CA 1.070 63.190 62.100 0.032 0.000 1.141 272 T CB -0.480 68.343 68.868 -0.074 0.000 0.868 272 T HN 0.491 nan 8.240 nan 0.000 0.444 273 A N 1.597 124.445 122.820 0.046 0.000 1.883 273 A HA 0.054 4.374 4.320 0.000 0.000 0.217 273 A C 2.648 180.258 177.584 0.043 0.000 1.186 273 A CA 2.009 54.068 52.037 0.036 0.000 0.624 273 A CB -1.185 17.816 19.000 0.002 0.000 0.822 273 A HN 0.512 nan 8.150 nan 0.000 0.444 274 A N -1.214 121.628 122.820 0.037 0.000 1.877 274 A HA -0.059 4.261 4.320 0.000 0.000 0.216 274 A C 2.076 179.702 177.584 0.070 0.000 1.186 274 A CA 1.670 53.716 52.037 0.015 0.000 0.620 274 A CB -0.788 18.203 19.000 -0.016 0.000 0.822 274 A HN 0.679 nan 8.150 nan 0.000 0.443 275 F N 0.687 120.662 119.950 0.042 0.000 2.046 275 F HA -0.201 4.325 4.527 -0.002 0.000 0.297 275 F C 2.336 178.241 175.800 0.174 0.000 1.123 275 F CA 2.223 60.322 58.000 0.165 0.000 1.199 275 F CB -0.480 38.625 39.000 0.175 0.000 0.972 275 F HN 0.031 nan 8.300 nan 0.000 0.474 276 V N 0.548 120.618 119.914 0.260 0.000 2.324 276 V HA -0.366 3.755 4.120 0.000 0.000 0.250 276 V C 2.438 178.492 176.094 -0.067 0.000 1.060 276 V CA 2.463 64.805 62.300 0.071 0.000 1.042 276 V CB -0.745 31.130 31.823 0.087 0.000 0.650 276 V HN 0.359 nan 8.190 nan 0.000 0.450 277 K N -0.121 120.238 120.400 -0.068 0.000 2.031 277 K HA -0.119 4.201 4.320 0.000 0.000 0.205 277 K C 2.297 178.769 176.600 -0.214 0.000 1.049 277 K CA 1.540 57.758 56.287 -0.116 0.000 0.939 277 K CB -0.234 32.213 32.500 -0.088 0.000 0.717 277 K HN 0.420 nan 8.250 nan 0.000 0.438 278 S N 0.041 115.553 115.700 -0.312 0.000 2.419 278 S HA -0.110 4.361 4.470 0.000 0.000 0.235 278 S C 1.030 175.146 174.600 -0.807 0.000 1.019 278 S CA 1.188 59.048 58.200 -0.567 0.000 0.982 278 S CB -0.199 62.572 63.200 -0.714 0.000 0.789 278 S HN 0.282 nan 8.310 nan 0.000 0.490 279 F N 0.163 119.900 119.950 -0.355 0.000 2.682 279 F HA 0.378 4.904 4.527 -0.003 0.000 0.308 279 F C 1.564 177.157 175.800 -0.345 0.000 1.093 279 F CA -0.141 57.610 58.000 -0.414 0.000 1.244 279 F CB 0.031 38.647 39.000 -0.639 0.000 1.052 279 F HN 0.204 nan 8.300 nan 0.000 0.573 280 G N 1.815 110.521 108.800 -0.156 0.000 2.246 280 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 280 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 280 G C 0.099 174.922 174.900 -0.128 0.000 1.055 280 G CA -0.095 44.930 45.100 -0.125 0.000 0.851 280 G HN 0.340 nan 8.290 nan 0.000 0.500 281 I N 0.228 120.696 120.570 -0.169 0.000 2.440 281 I HA 0.220 4.390 4.170 0.000 0.000 0.294 281 I C 0.352 176.403 176.117 -0.110 0.000 0.995 281 I CA -0.744 60.420 61.300 -0.227 0.000 1.306 281 I CB 1.128 38.844 38.000 -0.473 0.000 1.407 281 I HN 0.063 nan 8.210 nan 0.000 0.501 282 D N 8.575 128.949 120.400 -0.044 0.000 2.346 282 D HA 0.093 4.733 4.640 0.000 0.000 0.260 282 D C -1.539 174.770 176.300 0.014 0.000 1.252 282 D CA -2.075 51.925 54.000 0.001 0.000 0.895 282 D CB 1.221 42.042 40.800 0.035 0.000 1.097 282 D HN 0.198 nan 8.370 nan 0.000 0.489 283 P HA -0.108 nan 4.420 nan 0.000 0.223 283 P C 0.786 178.107 177.300 0.035 0.000 1.144 283 P CA 0.637 63.750 63.100 0.021 0.000 0.783 283 P CB 0.140 31.849 31.700 0.015 0.000 0.771 284 A N 0.015 122.855 122.820 0.033 0.000 2.167 284 A HA -0.059 4.262 4.320 0.000 0.000 0.214 284 A C 1.839 179.451 177.584 0.048 0.000 1.151 284 A CA 0.937 52.993 52.037 0.032 0.000 0.735 284 A CB -0.660 18.353 19.000 0.021 0.000 0.802 284 A HN 0.172 nan 8.150 nan 0.000 0.467 285 K N -0.217 120.236 120.400 0.088 0.000 2.437 285 K HA 0.281 4.601 4.320 0.000 0.000 0.205 285 K C -0.838 175.877 176.600 0.191 0.000 1.026 285 K CA -0.002 56.366 56.287 0.135 0.000 1.153 285 K CB 0.799 33.427 32.500 0.214 0.000 0.863 285 K HN 0.180 nan 8.250 nan 0.000 0.502 286 V N 2.130 122.119 119.914 0.126 0.000 2.320 286 V HA 0.209 4.329 4.120 0.000 0.000 0.268 286 V C -0.216 175.912 176.094 0.058 0.000 1.021 286 V CA -0.669 61.702 62.300 0.117 0.000 0.813 286 V CB 0.934 32.817 31.823 0.099 0.000 1.054 286 V HN 0.341 nan 8.190 nan 0.000 0.444 287 M N 3.120 122.740 119.600 0.033 0.000 2.249 287 M HA 0.208 4.688 4.480 0.000 0.000 0.340 287 M C 0.228 176.535 176.300 0.010 0.000 1.166 287 M CA 1.014 56.317 55.300 0.006 0.000 1.115 287 M CB 0.842 33.424 32.600 -0.029 0.000 1.606 287 M HN 0.700 nan 8.290 nan 0.000 0.448 288 T N 5.318 119.884 114.554 0.021 0.000 2.886 288 T HA 0.599 4.950 4.350 0.000 0.000 0.292 288 T C 0.146 174.884 174.700 0.063 0.000 1.012 288 T CA -0.873 61.254 62.100 0.044 0.000 0.982 288 T CB 0.729 69.636 68.868 0.065 0.000 1.018 288 T HN 0.711 nan 8.240 nan 0.000 0.451 289 I N 1.817 122.436 120.570 0.081 0.000 4.240 289 I HA 0.429 4.599 4.170 0.000 0.000 0.331 289 I C 1.334 177.550 176.117 0.164 0.000 1.381 289 I CA -0.408 60.960 61.300 0.114 0.000 1.136 289 I CB -0.108 37.886 38.000 -0.010 0.000 1.137 289 I HN 0.556 nan 8.210 nan 0.000 0.411 290 F N 3.358 123.317 119.950 0.014 0.000 2.126 290 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 290 F C 2.280 178.074 175.800 -0.011 0.000 1.096 290 F CA 2.124 60.118 58.000 -0.010 0.000 1.255 290 F CB -0.388 38.582 39.000 -0.050 0.000 0.997 290 F HN 0.146 nan 8.300 nan 0.000 0.479 291 G N -0.679 108.151 108.800 0.050 0.000 2.442 291 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 291 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 291 G C 1.254 176.090 174.900 -0.107 0.000 1.141 291 G CA 1.271 46.362 45.100 -0.015 0.000 0.763 291 G HN 0.428 nan 8.290 nan 0.000 0.554 292 E N -1.141 118.999 120.200 -0.100 0.000 2.465 292 E HA 0.205 4.555 4.350 0.000 0.000 0.209 292 E C 1.525 177.841 176.600 -0.473 0.000 0.951 292 E CA 0.193 56.451 56.400 -0.238 0.000 0.997 292 E CB 0.282 29.843 29.700 -0.231 0.000 1.025 292 E HN 0.552 nan 8.360 nan 0.000 0.500 293 H N -1.008 117.948 119.070 -0.191 0.000 3.170 293 H HA 0.328 4.884 4.556 0.000 0.000 0.264 293 H C 1.093 176.278 175.328 -0.239 0.000 1.113 293 H CA 0.348 56.284 56.048 -0.187 0.000 1.194 293 H CB 0.963 30.649 29.762 -0.127 0.000 1.553 293 H HN 0.174 nan 8.280 nan 0.000 0.538 294 G N 2.366 110.954 108.800 -0.354 0.000 2.578 294 G HA2 -0.341 3.620 3.960 0.000 0.000 0.275 294 G HA3 -0.341 3.620 3.960 0.000 0.000 0.275 294 G C 0.083 174.935 174.900 -0.080 0.000 1.271 294 G CA 0.167 44.948 45.100 -0.531 0.000 0.941 294 G HN 0.451 nan 8.290 nan 0.000 0.564 295 N N 0.858 119.603 118.700 0.074 0.000 2.426 295 N HA 0.442 5.182 4.740 0.000 0.000 0.257 295 N C 0.850 176.437 175.510 0.129 0.000 1.002 295 N CA -0.638 52.512 53.050 0.166 0.000 0.942 295 N CB 0.319 38.931 38.487 0.207 0.000 1.112 295 N HN 0.506 nan 8.380 nan 0.000 0.499 296 I N 2.645 123.293 120.570 0.130 0.000 3.874 296 I HA 0.252 4.422 4.170 0.000 0.000 0.331 296 I C 1.426 177.632 176.117 0.149 0.000 1.489 296 I CA -0.360 61.010 61.300 0.116 0.000 1.187 296 I CB -0.887 37.157 38.000 0.073 0.000 1.150 296 I HN 0.703 nan 8.210 nan 0.000 0.412 297 G N 3.394 112.325 108.800 0.219 0.000 2.566 297 G HA2 -0.269 3.692 3.960 0.000 0.000 0.280 297 G HA3 -0.269 3.692 3.960 0.000 0.000 0.280 297 G C -1.663 173.286 174.900 0.081 0.000 1.225 297 G CA 0.108 45.301 45.100 0.156 0.000 0.966 297 G HN 0.266 nan 8.290 nan 0.000 0.560 298 P HA 0.117 nan 4.420 nan 0.000 0.230 298 P C 1.539 178.878 177.300 0.066 0.000 1.158 298 P CA 2.218 65.335 63.100 0.027 0.000 0.769 298 P CB -0.223 31.522 31.700 0.075 0.000 0.807 299 A N -0.281 122.574 122.820 0.059 0.000 2.167 299 A HA 0.005 4.326 4.320 0.000 0.000 0.214 299 A C 2.325 179.865 177.584 -0.074 0.000 1.151 299 A CA 0.905 52.926 52.037 -0.028 0.000 0.735 299 A CB -1.091 17.933 19.000 0.041 0.000 0.802 299 A HN 0.104 nan 8.150 nan 0.000 0.467 300 S N -0.184 115.533 115.700 0.029 0.000 2.359 300 S HA -0.160 4.310 4.470 0.000 0.000 0.224 300 S C 1.923 176.502 174.600 -0.035 0.000 1.035 300 S CA 1.578 59.800 58.200 0.036 0.000 1.018 300 S CB -0.463 62.850 63.200 0.189 0.000 0.876 300 S HN 0.376 nan 8.310 nan 0.000 0.448 301 V N 3.303 123.204 119.914 -0.020 0.000 2.233 301 V HA -0.133 3.987 4.120 0.000 0.000 0.247 301 V C -0.487 175.512 176.094 -0.157 0.000 1.050 301 V CA 1.995 64.265 62.300 -0.050 0.000 1.010 301 V CB -1.669 30.160 31.823 0.010 0.000 0.637 301 V HN 0.409 nan 8.190 nan 0.000 0.444 302 P HA -0.095 nan 4.420 nan 0.000 0.219 302 P C 1.831 178.975 177.300 -0.261 0.000 1.150 302 P CA 1.442 64.299 63.100 -0.405 0.000 0.814 302 P CB -0.004 31.099 31.700 -0.995 0.000 0.787 303 I N -0.442 119.983 120.570 -0.242 0.000 2.208 303 I HA -0.205 3.965 4.170 0.000 0.000 0.245 303 I C 2.539 178.471 176.117 -0.308 0.000 1.097 303 I CA 1.277 62.431 61.300 -0.244 0.000 1.363 303 I CB -0.732 37.143 38.000 -0.209 0.000 1.051 303 I HN -0.189 nan 8.210 nan 0.000 0.413 304 V N 0.540 120.325 119.914 -0.214 0.000 2.295 304 V HA -0.275 3.845 4.120 0.000 0.000 0.246 304 V C 2.385 178.378 176.094 -0.168 0.000 1.049 304 V CA 1.626 63.817 62.300 -0.183 0.000 1.024 304 V CB -0.548 31.211 31.823 -0.106 0.000 0.648 304 V HN 0.347 nan 8.190 nan 0.000 0.447 305 L N 0.280 121.424 121.223 -0.131 0.000 1.990 305 L HA -0.197 4.144 4.340 0.000 0.000 0.213 305 L C 2.653 179.460 176.870 -0.105 0.000 1.072 305 L CA 2.550 57.328 54.840 -0.103 0.000 0.755 305 L CB -0.917 41.124 42.059 -0.030 0.000 0.889 305 L HN 0.339 nan 8.230 nan 0.000 0.432 306 S N -1.153 114.492 115.700 -0.092 0.000 2.383 306 S HA -0.221 4.249 4.470 0.000 0.000 0.229 306 S C 2.031 176.575 174.600 -0.093 0.000 1.030 306 S CA 1.554 59.745 58.200 -0.016 0.000 1.002 306 S CB -0.230 63.029 63.200 0.099 0.000 0.829 306 S HN 0.540 nan 8.310 nan 0.000 0.467 307 K N 0.021 120.250 120.400 -0.286 0.000 2.155 307 K HA 0.033 4.353 4.320 0.000 0.000 0.203 307 K C 1.866 178.388 176.600 -0.130 0.000 1.052 307 K CA 0.655 56.797 56.287 -0.243 0.000 0.948 307 K CB -0.180 32.124 32.500 -0.327 0.000 0.728 307 K HN 0.261 nan 8.250 nan 0.000 0.448 308 L N 2.007 123.137 121.223 -0.155 0.000 2.027 308 L HA -0.145 4.195 4.340 0.000 0.000 0.206 308 L C 2.331 179.090 176.870 -0.185 0.000 1.074 308 L CA 1.693 56.429 54.840 -0.172 0.000 0.745 308 L CB -0.869 41.055 42.059 -0.226 0.000 0.898 308 L HN 0.127 nan 8.230 nan 0.000 0.433 309 K N 0.383 120.673 120.400 -0.184 0.000 2.044 309 K HA -0.259 4.061 4.320 0.000 0.000 0.210 309 K C 1.890 178.498 176.600 0.014 0.000 1.049 309 K CA 2.153 58.391 56.287 -0.082 0.000 0.927 309 K CB -0.087 32.475 32.500 0.104 0.000 0.713 309 K HN 0.591 nan 8.250 nan 0.000 0.443 310 E N 0.498 120.720 120.200 0.036 0.000 2.285 310 E HA -0.134 4.217 4.350 0.000 0.000 0.194 310 E C 1.878 178.496 176.600 0.030 0.000 0.997 310 E CA 0.611 57.049 56.400 0.063 0.000 0.845 310 E CB -0.232 29.538 29.700 0.117 0.000 0.782 310 E HN 0.360 nan 8.360 nan 0.000 0.491 311 L N 0.647 121.867 121.223 -0.004 0.000 2.551 311 L HA 0.145 4.485 4.340 0.000 0.000 0.228 311 L C 1.384 178.243 176.870 -0.019 0.000 1.153 311 L CA 0.508 55.339 54.840 -0.014 0.000 0.851 311 L CB -0.419 41.620 42.059 -0.034 0.000 0.959 311 L HN 0.486 nan 8.230 nan 0.000 0.451 312 G N 0.603 109.391 108.800 -0.020 0.000 2.221 312 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 312 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 312 G C 0.875 175.740 174.900 -0.059 0.000 1.041 312 G CA 0.061 45.150 45.100 -0.019 0.000 0.807 312 G HN 0.355 nan 8.290 nan 0.000 0.502 313 R N -0.909 119.524 120.500 -0.111 0.000 2.317 313 R HA 0.251 4.592 4.340 0.000 0.000 0.208 313 R C 0.857 177.033 176.300 -0.206 0.000 0.914 313 R CA 0.182 56.204 56.100 -0.130 0.000 1.060 313 R CB 0.281 30.510 30.300 -0.118 0.000 1.015 313 R HN 0.483 nan 8.270 nan 0.000 0.498 314 L N 2.097 123.130 121.223 -0.316 0.000 2.296 314 L HA 0.394 4.735 4.340 0.000 0.000 0.286 314 L C -0.124 176.573 176.870 -0.288 0.000 1.023 314 L CA -0.755 53.764 54.840 -0.535 0.000 0.812 314 L CB 1.372 42.639 42.059 -1.321 0.000 1.223 314 L HN -0.325 nan 8.230 nan 0.000 0.421 315 K N 2.100 122.436 120.400 -0.106 0.000 2.259 315 K HA 0.407 4.728 4.320 0.000 0.000 0.249 315 K C -0.591 176.155 176.600 0.245 0.000 0.942 315 K CA -1.379 54.965 56.287 0.094 0.000 0.816 315 K CB 1.904 34.428 32.500 0.041 0.000 1.155 315 K HN 0.176 nan 8.250 nan 0.000 0.428 316 K N 0.383 120.947 120.400 0.272 0.000 2.504 316 K HA 0.027 4.347 4.320 0.000 0.000 0.278 316 K C 1.067 177.762 176.600 0.159 0.000 1.025 316 K CA 1.907 58.329 56.287 0.224 0.000 1.093 316 K CB -0.537 32.037 32.500 0.124 0.000 0.873 316 K HN 0.836 nan 8.250 nan 0.000 0.483 317 G N 2.895 111.793 108.800 0.162 0.000 2.241 317 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 317 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 317 G C -0.283 174.682 174.900 0.107 0.000 0.998 317 G CA 0.083 45.250 45.100 0.111 0.000 0.621 317 G HN 0.672 nan 8.290 nan 0.000 0.519 318 D N 1.249 121.726 120.400 0.128 0.000 2.533 318 D HA 0.290 4.930 4.640 0.000 0.000 0.236 318 D C 1.053 177.393 176.300 0.065 0.000 1.137 318 D CA 0.437 54.473 54.000 0.059 0.000 0.867 318 D CB 0.321 41.123 40.800 0.003 0.000 1.170 318 D HN 0.420 nan 8.370 nan 0.000 0.474 319 R N 2.869 123.361 120.500 -0.013 0.000 2.207 319 R HA 0.463 4.803 4.340 0.000 0.000 0.334 319 R C -0.253 175.962 176.300 -0.142 0.000 1.013 319 R CA -0.510 55.571 56.100 -0.032 0.000 0.858 319 R CB 0.784 31.047 30.300 -0.061 0.000 1.094 319 R HN 0.352 nan 8.270 nan 0.000 0.457 320 I N 2.161 122.694 120.570 -0.061 0.000 2.389 320 I HA 0.315 4.486 4.170 0.000 0.000 0.288 320 I C -0.013 176.052 176.117 -0.086 0.000 0.999 320 I CA -0.622 60.602 61.300 -0.126 0.000 1.129 320 I CB 2.053 40.047 38.000 -0.009 0.000 1.288 320 I HN 0.576 nan 8.210 nan 0.000 0.444 321 A N 8.009 130.645 122.820 -0.306 0.000 2.276 321 A HA 0.726 5.047 4.320 0.000 0.000 0.300 321 A C -0.459 177.198 177.584 0.121 0.000 1.235 321 A CA -0.386 51.544 52.037 -0.178 0.000 0.867 321 A CB 0.179 18.707 19.000 -0.787 0.000 1.137 321 A HN 0.702 nan 8.150 nan 0.000 0.527 322 L N 3.793 125.202 121.223 0.310 0.000 2.282 322 L HA 0.715 5.055 4.340 0.000 0.000 0.288 322 L C -0.400 176.636 176.870 0.277 0.000 1.033 322 L CA -0.608 54.383 54.840 0.252 0.000 0.807 322 L CB 0.907 43.117 42.059 0.252 0.000 1.209 322 L HN 0.796 nan 8.230 nan 0.000 0.423 323 L N 1.145 122.484 121.223 0.194 0.000 2.540 323 L HA 1.113 5.453 4.340 0.000 0.000 0.256 323 L C -0.628 176.272 176.870 0.051 0.000 1.001 323 L CA -0.278 54.643 54.840 0.135 0.000 0.843 323 L CB 2.232 44.390 42.059 0.164 0.000 1.436 323 L HN 0.507 nan 8.230 nan 0.000 0.410 324 G N 0.923 109.728 108.800 0.008 0.000 2.703 324 G HA2 0.645 4.606 3.960 0.000 0.000 0.294 324 G HA3 0.645 4.606 3.960 0.000 0.000 0.294 324 G C -1.862 173.020 174.900 -0.029 0.000 1.451 324 G CA -0.705 44.391 45.100 -0.008 0.000 0.869 324 G HN 0.709 nan 8.290 nan 0.000 0.516 325 I N 1.603 122.161 120.570 -0.020 0.000 2.355 325 I HA 0.532 4.702 4.170 0.000 0.000 0.288 325 I C 0.782 176.902 176.117 0.005 0.000 0.999 325 I CA -0.523 60.779 61.300 0.004 0.000 1.163 325 I CB 1.776 39.792 38.000 0.028 0.000 1.316 325 I HN 0.573 nan 8.210 nan 0.000 0.454 326 G N 3.506 112.301 108.800 -0.008 0.000 2.454 326 G HA2 0.490 4.450 3.960 0.000 0.000 0.329 326 G HA3 0.490 4.450 3.960 0.000 0.000 0.329 326 G C -0.248 174.658 174.900 0.011 0.000 1.177 326 G CA -0.523 44.561 45.100 -0.026 0.000 0.951 326 G HN 0.625 nan 8.290 nan 0.000 0.485 327 S N -0.449 115.258 115.700 0.012 0.000 2.563 327 S HA 0.518 4.988 4.470 0.000 0.000 0.284 327 S C 1.193 175.819 174.600 0.044 0.000 1.331 327 S CA 0.767 58.988 58.200 0.035 0.000 1.047 327 S CB 1.321 64.539 63.200 0.031 0.000 0.859 327 S HN 2.205 nan 8.310 nan 0.000 0.514 328 G N 1.945 110.786 108.800 0.070 0.000 4.077 328 G HA2 -0.032 3.929 3.960 0.000 0.000 0.199 328 G HA3 -0.032 3.929 3.960 0.000 0.000 0.199 328 G C -0.273 174.694 174.900 0.111 0.000 1.302 328 G CA -0.376 44.768 45.100 0.072 0.000 0.918 328 G HN 0.714 nan 8.290 nan 0.000 0.369 329 L N 1.893 123.206 121.223 0.151 0.000 2.375 329 L HA 0.571 4.911 4.340 0.000 0.000 0.271 329 L C -0.286 176.638 176.870 0.090 0.000 1.107 329 L CA -0.705 54.206 54.840 0.118 0.000 0.806 329 L CB 1.189 43.335 42.059 0.145 0.000 1.146 329 L HN 0.248 nan 8.230 nan 0.000 0.447 330 N N 0.792 119.527 118.700 0.059 0.000 2.357 330 N HA 0.458 5.198 4.740 0.000 0.000 0.284 330 N C -1.772 173.755 175.510 0.028 0.000 1.236 330 N CA -0.368 52.707 53.050 0.041 0.000 0.774 330 N CB 2.555 41.059 38.487 0.028 0.000 1.534 330 N HN 0.485 nan 8.380 nan 0.000 0.478 331 C N 0.746 120.056 119.300 0.015 0.000 2.551 331 C HA 0.693 5.153 4.460 0.000 0.000 0.332 331 C C -0.811 174.167 174.990 -0.020 0.000 1.139 331 C CA -0.127 58.887 59.018 -0.006 0.000 1.328 331 C CB 0.312 28.045 27.740 -0.011 0.000 1.903 331 C HN 0.680 nan 8.230 nan 0.000 0.459 332 S N 5.658 121.348 115.700 -0.016 0.000 2.526 332 S HA 0.792 5.262 4.470 0.000 0.000 0.293 332 S C -0.879 173.720 174.600 -0.003 0.000 1.092 332 S CA -0.481 57.715 58.200 -0.006 0.000 0.980 332 S CB 1.542 64.765 63.200 0.037 0.000 1.048 332 S HN 0.808 nan 8.310 nan 0.000 0.483 333 M N 2.707 122.283 119.600 -0.039 0.000 2.213 333 M HA 0.634 5.114 4.480 0.000 0.000 0.286 333 M C -0.819 175.449 176.300 -0.052 0.000 1.008 333 M CA -0.406 54.886 55.300 -0.013 0.000 0.937 333 M CB 2.002 34.484 32.600 -0.196 0.000 1.600 333 M HN 0.735 nan 8.290 nan 0.000 0.450 334 A N 2.484 125.429 122.820 0.210 0.000 2.469 334 A HA 0.847 5.167 4.320 0.000 0.000 0.299 334 A C -1.519 176.341 177.584 0.459 0.000 1.098 334 A CA -0.611 51.567 52.037 0.235 0.000 0.737 334 A CB 2.121 21.359 19.000 0.397 0.000 1.312 334 A HN 0.796 nan 8.150 nan 0.000 0.414 335 E N 0.682 121.099 120.200 0.362 0.000 2.222 335 E HA 0.596 4.947 4.350 0.000 0.000 0.267 335 E C -1.768 175.032 176.600 0.334 0.000 0.884 335 E CA -0.513 56.143 56.400 0.427 0.000 0.764 335 E CB 1.945 31.947 29.700 0.503 0.000 1.169 335 E HN 0.408 nan 8.360 nan 0.000 0.413 336 V N 4.305 124.424 119.914 0.342 0.000 2.459 336 V HA 0.306 4.426 4.120 0.000 0.000 0.295 336 V C -0.401 175.854 176.094 0.269 0.000 1.029 336 V CA -0.786 61.721 62.300 0.344 0.000 0.874 336 V CB 1.768 33.826 31.823 0.392 0.000 0.985 336 V HN 0.513 nan 8.190 nan 0.000 0.438 337 V N 4.707 124.758 119.914 0.229 0.000 2.328 337 V HA 0.261 4.381 4.120 0.000 0.000 0.278 337 V C 0.223 176.455 176.094 0.231 0.000 1.021 337 V CA -0.536 61.884 62.300 0.200 0.000 0.838 337 V CB 1.063 32.965 31.823 0.131 0.000 0.999 337 V HN 0.890 nan 8.190 nan 0.000 0.447 338 W N 0.000 121.325 121.300 0.041 0.000 2.388 338 W HA 0.000 4.662 4.660 0.004 0.000 0.303 338 W CA 0.000 57.368 57.345 0.038 0.000 1.226 338 W CB 0.000 29.473 29.460 0.022 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535